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 3ktu_1_A DATA FIRST_RESID 9 DATA SEQUENCE SEFGHRTLAS TPALWASIPC PRSELRLDLV LPSGQSFRWR EQSPAHWSGV DATA SEQUENCE LADQVWTLTQ TEEQLHCTVY RXXXSQASRP TPDELEAVRK YFQLDVTLAQ DATA SEQUENCE LYHHWGSVDS HFQEVAQKFQ GVRLLRQDPI ECLFSFICSS CNNIARITGM DATA SEQUENCE VERLCQAFGP RLIQLDDVTY HGFPSLQALA GPEVEAHLRK LGLGYRARYV DATA SEQUENCE SASARAILEE QGGLAWLQQL RESSYEEAHK ALCILPGVGT KVADCICLMA DATA SEQUENCE LDKPQAVPVD VHMWHIAQRD YSWHPTTSQA KGPSPQTNKE LGNFFRSLWG DATA SEQUENCE PYAGWAQAVL FSADLRQ 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.505 174.600 -0.158 0.000 1.055 9 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 9 S CB 0.000 63.211 63.200 0.019 0.000 0.593 10 E N 1.900 121.856 120.200 -0.407 0.000 2.427 10 E HA 0.272 4.619 4.350 -0.004 0.000 0.196 10 E C -0.256 175.910 176.600 -0.722 0.000 1.028 10 E CA 0.809 56.823 56.400 -0.643 0.000 0.864 10 E CB -0.049 29.078 29.700 -0.955 0.000 0.813 10 E HN 0.496 nan 8.360 nan 0.000 0.514 11 F N -0.096 119.879 119.950 0.042 0.000 2.575 11 F HA 0.667 5.191 4.527 -0.004 0.000 0.330 11 F C 1.221 177.055 175.800 0.056 0.000 1.056 11 F CA -0.646 57.376 58.000 0.037 0.000 0.964 11 F CB 1.411 40.425 39.000 0.023 0.000 1.258 11 F HN 0.046 nan 8.300 nan 0.000 0.484 12 G N 0.244 109.191 108.800 0.246 0.000 2.782 12 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.228 12 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.228 12 G C -1.367 173.614 174.900 0.135 0.000 1.372 12 G CA -1.044 44.164 45.100 0.180 0.000 0.862 12 G HN 0.888 nan 8.290 nan 0.000 0.547 13 H N 0.735 119.879 119.070 0.124 0.000 2.764 13 H HA 0.499 5.052 4.556 -0.005 0.000 0.341 13 H C 1.441 176.916 175.328 0.245 0.000 1.072 13 H CA 0.388 56.539 56.048 0.172 0.000 1.444 13 H CB 0.505 30.361 29.762 0.156 0.000 1.458 13 H HN 0.617 nan 8.280 nan 0.000 0.572 14 R N 1.108 121.896 120.500 0.480 0.000 2.615 14 R HA 0.357 4.694 4.340 -0.004 0.000 0.270 14 R C 0.095 176.718 176.300 0.538 0.000 1.081 14 R CA -0.278 56.081 56.100 0.432 0.000 1.154 14 R CB 0.651 31.155 30.300 0.339 0.000 1.063 14 R HN 0.803 nan 8.270 nan 0.000 0.519 15 T N -1.739 113.075 114.554 0.433 0.000 2.906 15 T HA 0.223 4.570 4.350 -0.004 0.000 0.295 15 T C 0.547 175.324 174.700 0.129 0.000 1.075 15 T CA -0.978 61.200 62.100 0.131 0.000 1.005 15 T CB 1.318 70.027 68.868 -0.266 0.000 1.136 15 T HN 0.372 nan 8.240 nan 0.000 0.498 16 L N 1.772 122.828 121.223 -0.278 0.000 2.046 16 L HA 0.159 4.496 4.340 -0.004 0.000 0.208 16 L C 2.759 179.415 176.870 -0.357 0.000 1.077 16 L CA 2.576 56.891 54.840 -0.874 0.000 0.747 16 L CB -1.308 40.226 42.059 -0.875 0.000 0.896 16 L HN 0.966 nan 8.230 nan 0.000 0.432 17 A N -0.955 121.756 122.820 -0.181 0.000 1.858 17 A HA -0.229 4.088 4.320 -0.004 0.000 0.216 17 A C 2.481 180.043 177.584 -0.038 0.000 1.190 17 A CA 2.265 54.241 52.037 -0.101 0.000 0.617 17 A CB -1.206 17.750 19.000 -0.073 0.000 0.827 17 A HN 0.635 nan 8.150 nan 0.000 0.443 18 S N -0.726 114.976 115.700 0.002 0.000 2.423 18 S HA -0.056 4.411 4.470 -0.004 0.000 0.231 18 S C 1.130 175.776 174.600 0.078 0.000 1.014 18 S CA 1.542 59.766 58.200 0.040 0.000 0.965 18 S CB -0.783 62.447 63.200 0.051 0.000 0.785 18 S HN 0.921 nan 8.310 nan 0.000 0.495 19 T N -1.952 112.696 114.554 0.156 0.000 3.532 19 T HA 0.524 4.871 4.350 -0.004 0.000 0.241 19 T C -2.174 172.685 174.700 0.265 0.000 1.238 19 T CA -1.504 60.711 62.100 0.192 0.000 1.405 19 T CB 0.980 69.978 68.868 0.216 0.000 0.971 19 T HN -0.034 nan 8.240 nan 0.000 0.640 20 P HA -0.245 nan 4.420 nan 0.000 0.221 20 P C 1.744 179.149 177.300 0.176 0.000 1.160 20 P CA 2.117 65.281 63.100 0.108 0.000 0.933 20 P CB -0.121 31.603 31.700 0.039 0.000 0.793 21 A N -1.649 121.244 122.820 0.122 0.000 2.216 21 A HA -0.052 4.265 4.320 -0.004 0.000 0.214 21 A C 1.900 179.539 177.584 0.092 0.000 1.160 21 A CA 0.929 53.023 52.037 0.095 0.000 0.725 21 A CB -1.265 17.762 19.000 0.044 0.000 0.784 21 A HN 0.176 nan 8.150 nan 0.000 0.472 22 L N -2.195 119.104 121.223 0.126 0.000 2.607 22 L HA 0.131 4.468 4.340 -0.004 0.000 0.228 22 L C -0.063 176.739 176.870 -0.113 0.000 1.123 22 L CA -0.442 54.373 54.840 -0.042 0.000 0.890 22 L CB -0.020 41.937 42.059 -0.170 0.000 1.103 22 L HN 0.478 nan 8.230 nan 0.000 0.468 23 W N 0.249 121.557 121.300 0.013 0.000 2.578 23 W HA 0.647 5.303 4.660 -0.005 0.000 0.346 23 W C 0.003 176.582 176.519 0.100 0.000 1.075 23 W CA -0.476 56.913 57.345 0.073 0.000 1.233 23 W CB 1.314 30.841 29.460 0.111 0.000 1.358 23 W HN -0.237 nan 8.180 nan 0.000 0.574 24 A N 1.542 124.582 122.820 0.368 0.000 2.435 24 A HA 0.839 5.156 4.320 -0.004 0.000 0.304 24 A C -0.574 177.164 177.584 0.258 0.000 1.064 24 A CA -0.659 51.530 52.037 0.252 0.000 0.727 24 A CB 1.251 20.351 19.000 0.167 0.000 1.284 24 A HN 0.592 nan 8.150 nan 0.000 0.415 25 S N 0.351 116.135 115.700 0.139 0.000 2.664 25 S HA 0.873 5.341 4.470 -0.004 0.000 0.304 25 S C -0.628 173.955 174.600 -0.028 0.000 1.099 25 S CA -0.593 57.595 58.200 -0.019 0.000 1.003 25 S CB 1.157 64.236 63.200 -0.202 0.000 1.092 25 S HN 0.611 nan 8.310 nan 0.000 0.525 26 I N 1.366 121.881 120.570 -0.092 0.000 2.478 26 I HA 0.376 4.543 4.170 -0.004 0.000 0.287 26 I C -2.779 173.276 176.117 -0.103 0.000 1.042 26 I CA -2.615 58.646 61.300 -0.065 0.000 1.067 26 I CB 2.528 40.499 38.000 -0.048 0.000 1.233 26 I HN 0.421 nan 8.210 nan 0.000 0.431 27 P HA -0.000 nan 4.420 nan 0.000 0.262 27 P C -0.879 176.366 177.300 -0.091 0.000 1.199 27 P CA 0.049 63.101 63.100 -0.081 0.000 0.763 27 P CB 0.237 31.904 31.700 -0.055 0.000 0.790 28 C N 6.810 126.044 119.300 -0.109 0.000 3.072 28 C HA 0.332 4.789 4.460 -0.004 0.000 0.400 28 C C -2.860 172.058 174.990 -0.120 0.000 1.075 28 C CA -1.689 57.258 59.018 -0.119 0.000 1.272 28 C CB 0.785 28.435 27.740 -0.151 0.000 1.670 28 C HN 0.452 nan 8.230 nan 0.000 0.516 29 P HA 0.264 nan 4.420 nan 0.000 0.277 29 P C 0.480 177.714 177.300 -0.110 0.000 1.240 29 P CA 0.075 63.116 63.100 -0.098 0.000 0.798 29 P CB 0.899 32.546 31.700 -0.087 0.000 0.979 30 R N 1.095 121.535 120.500 -0.099 0.000 2.211 30 R HA -0.116 4.221 4.340 -0.004 0.000 0.240 30 R C 2.193 178.425 176.300 -0.113 0.000 1.144 30 R CA 2.046 58.084 56.100 -0.103 0.000 0.992 30 R CB -0.460 29.791 30.300 -0.081 0.000 0.869 30 R HN 0.624 nan 8.270 nan 0.000 0.462 31 S N -0.025 115.605 115.700 -0.117 0.000 2.481 31 S HA -0.038 4.429 4.470 -0.004 0.000 0.231 31 S C 1.405 175.898 174.600 -0.178 0.000 0.996 31 S CA 0.662 58.774 58.200 -0.146 0.000 0.942 31 S CB 0.198 63.317 63.200 -0.135 0.000 0.768 31 S HN 0.202 nan 8.310 nan 0.000 0.520 32 E N 0.208 120.321 120.200 -0.145 0.000 2.452 32 E HA 0.396 4.744 4.350 -0.004 0.000 0.197 32 E C -0.366 176.168 176.600 -0.111 0.000 1.022 32 E CA 0.066 56.389 56.400 -0.129 0.000 0.890 32 E CB 0.826 30.461 29.700 -0.108 0.000 0.918 32 E HN 0.521 nan 8.360 nan 0.000 0.496 33 L N 0.303 121.444 121.223 -0.136 0.000 2.705 33 L HA 0.301 4.638 4.340 -0.004 0.000 0.260 33 L C -1.894 174.874 176.870 -0.170 0.000 0.921 33 L CA -0.244 54.497 54.840 -0.164 0.000 0.948 33 L CB 1.436 43.332 42.059 -0.272 0.000 1.427 33 L HN -0.317 nan 8.230 nan 0.000 0.432 34 R N 5.820 126.236 120.500 -0.141 0.000 2.310 34 R HA 0.431 4.768 4.340 -0.004 0.000 0.316 34 R C 0.786 176.975 176.300 -0.184 0.000 1.004 34 R CA -0.556 55.470 56.100 -0.124 0.000 0.900 34 R CB 1.317 31.580 30.300 -0.061 0.000 1.152 34 R HN 0.871 nan 8.270 nan 0.000 0.513 35 L N 1.430 122.502 121.223 -0.251 0.000 2.013 35 L HA -0.290 4.048 4.340 -0.004 0.000 0.212 35 L C 1.880 178.404 176.870 -0.577 0.000 1.073 35 L CA 1.863 56.435 54.840 -0.446 0.000 0.753 35 L CB -0.242 41.550 42.059 -0.445 0.000 0.890 35 L HN 0.566 nan 8.230 nan 0.000 0.432 36 D N -0.047 120.202 120.400 -0.251 0.000 2.350 36 D HA -0.179 4.459 4.640 -0.004 0.000 0.216 36 D C 1.860 178.114 176.300 -0.077 0.000 0.968 36 D CA 1.071 55.034 54.000 -0.062 0.000 0.894 36 D CB -0.127 40.827 40.800 0.256 0.000 0.909 36 D HN 0.409 nan 8.370 nan 0.000 0.520 37 L N -0.212 120.951 121.223 -0.100 0.000 2.638 37 L HA 0.129 4.466 4.340 -0.004 0.000 0.232 37 L C 1.999 178.820 176.870 -0.082 0.000 1.099 37 L CA -0.063 54.760 54.840 -0.028 0.000 0.883 37 L CB 0.731 42.820 42.059 0.050 0.000 1.136 37 L HN -0.100 nan 8.230 nan 0.000 0.492 38 V N -0.975 118.831 119.914 -0.180 0.000 2.743 38 V HA -0.041 4.076 4.120 -0.004 0.000 0.237 38 V C 2.052 177.996 176.094 -0.250 0.000 1.113 38 V CA 0.412 62.602 62.300 -0.183 0.000 1.141 38 V CB 0.208 31.938 31.823 -0.155 0.000 0.873 38 V HN 0.133 nan 8.190 nan 0.000 0.486 39 L N 1.088 122.057 121.223 -0.423 0.000 2.083 39 L HA -0.025 4.313 4.340 -0.004 0.000 0.209 39 L C -0.275 176.477 176.870 -0.196 0.000 1.083 39 L CA 2.261 56.834 54.840 -0.446 0.000 0.752 39 L CB -1.660 39.879 42.059 -0.868 0.000 0.899 39 L HN 0.393 nan 8.230 nan 0.000 0.433 40 P HA 0.150 nan 4.420 nan 0.000 0.272 40 P C 0.522 177.846 177.300 0.040 0.000 1.408 40 P CA 0.276 63.420 63.100 0.073 0.000 0.996 40 P CB 0.505 32.358 31.700 0.254 0.000 1.481 41 S N -0.005 115.675 115.700 -0.033 0.000 2.671 41 S HA 0.335 4.802 4.470 -0.004 0.000 0.220 41 S C 1.574 176.207 174.600 0.055 0.000 0.951 41 S CA 0.613 58.818 58.200 0.007 0.000 0.932 41 S CB -0.610 62.587 63.200 -0.006 0.000 0.777 41 S HN 0.416 nan 8.310 nan 0.000 0.508 42 G N 1.197 109.942 108.800 -0.093 0.000 2.131 42 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.223 42 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.223 42 G C 0.541 175.280 174.900 -0.268 0.000 0.990 42 G CA 0.326 45.318 45.100 -0.180 0.000 0.671 42 G HN 0.491 nan 8.290 nan 0.000 0.521 43 Q N -0.536 119.093 119.800 -0.284 0.000 2.159 43 Q HA 0.321 4.658 4.340 -0.004 0.000 0.194 43 Q C 1.472 177.325 176.000 -0.246 0.000 0.968 43 Q CA 1.119 56.839 55.803 -0.139 0.000 0.837 43 Q CB 0.302 28.938 28.738 -0.169 0.000 0.920 43 Q HN 0.498 nan 8.270 nan 0.000 0.485 44 S N -1.136 114.384 115.700 -0.300 0.000 2.532 44 S HA 0.409 4.876 4.470 -0.004 0.000 0.301 44 S C -0.649 173.769 174.600 -0.303 0.000 1.083 44 S CA -0.704 57.412 58.200 -0.140 0.000 1.025 44 S CB 0.615 63.957 63.200 0.236 0.000 1.056 44 S HN 0.205 nan 8.310 nan 0.000 0.494 45 F N 1.927 121.957 119.950 0.133 0.000 2.698 45 F HA 0.459 4.984 4.527 -0.004 0.000 0.304 45 F C 1.638 177.537 175.800 0.165 0.000 1.108 45 F CA -0.479 57.600 58.000 0.133 0.000 1.263 45 F CB 0.489 39.515 39.000 0.044 0.000 1.013 45 F HN 0.411 nan 8.300 nan 0.000 0.532 46 R N -0.727 119.952 120.500 0.297 0.000 2.586 46 R HA 0.141 4.478 4.340 -0.004 0.000 0.336 46 R C -1.221 175.062 176.300 -0.029 0.000 1.060 46 R CA -0.036 56.142 56.100 0.131 0.000 1.079 46 R CB 0.046 30.375 30.300 0.048 0.000 1.317 46 R HN 0.182 nan 8.270 nan 0.000 0.568 47 W N 1.318 122.794 121.300 0.294 0.000 2.632 47 W HA 0.444 5.101 4.660 -0.005 0.000 0.328 47 W C 0.251 177.055 176.519 0.475 0.000 1.044 47 W CA -0.631 56.946 57.345 0.387 0.000 1.225 47 W CB 1.293 30.966 29.460 0.355 0.000 1.396 47 W HN -0.308 nan 8.180 nan 0.000 0.499 48 R N 1.688 122.593 120.500 0.675 0.000 2.628 48 R HA 0.208 4.545 4.340 -0.004 0.000 0.288 48 R C -0.789 175.652 176.300 0.235 0.000 0.980 48 R CA -1.148 55.212 56.100 0.433 0.000 0.891 48 R CB 2.463 32.907 30.300 0.240 0.000 1.188 48 R HN 0.555 nan 8.270 nan 0.000 0.450 49 E N 3.145 123.207 120.200 -0.230 0.000 1.892 49 E HA -0.010 4.338 4.350 -0.004 0.000 0.271 49 E C 0.341 176.765 176.600 -0.293 0.000 1.146 49 E CA -0.161 55.833 56.400 -0.677 0.000 1.096 49 E CB 0.554 29.437 29.700 -1.362 0.000 1.155 49 E HN 0.378 nan 8.360 nan 0.000 0.458 50 Q N 0.866 120.571 119.800 -0.159 0.000 2.167 50 Q HA -0.015 4.323 4.340 -0.004 0.000 0.202 50 Q C 0.116 176.016 176.000 -0.168 0.000 0.970 50 Q CA 0.783 56.459 55.803 -0.211 0.000 0.855 50 Q CB 0.332 28.784 28.738 -0.477 0.000 0.911 50 Q HN 0.263 nan 8.270 nan 0.000 0.438 51 S N 1.022 116.654 115.700 -0.113 0.000 2.542 51 S HA 0.404 4.872 4.470 -0.004 0.000 0.293 51 S C -2.646 171.918 174.600 -0.060 0.000 1.089 51 S CA -1.303 56.841 58.200 -0.094 0.000 0.961 51 S CB 2.352 65.458 63.200 -0.157 0.000 1.062 51 S HN -0.019 nan 8.310 nan 0.000 0.483 52 P HA 0.103 nan 4.420 nan 0.000 0.261 52 P C 0.393 177.757 177.300 0.108 0.000 1.183 52 P CA 0.920 64.011 63.100 -0.015 0.000 0.761 52 P CB 0.291 31.991 31.700 0.000 0.000 0.785 53 A N 2.449 125.276 122.820 0.011 0.000 3.396 53 A HA -0.235 4.082 4.320 -0.004 0.000 0.267 53 A C -0.097 177.508 177.584 0.036 0.000 1.139 53 A CA 1.179 53.263 52.037 0.078 0.000 1.115 53 A CB -2.977 16.078 19.000 0.091 0.000 1.133 53 A HN 0.748 nan 8.150 nan 0.000 0.920 54 H N -1.742 117.273 119.070 -0.091 0.000 2.587 54 H HA 0.543 5.097 4.556 -0.004 0.000 0.325 54 H C -0.577 174.759 175.328 0.013 0.000 1.012 54 H CA -0.167 55.949 56.048 0.112 0.000 1.213 54 H CB 0.452 30.326 29.762 0.186 0.000 1.431 54 H HN 0.467 nan 8.280 nan 0.000 0.492 55 W N 2.135 123.675 121.300 0.401 0.000 2.478 55 W HA 0.624 5.282 4.660 -0.004 0.000 0.318 55 W C -0.247 176.675 176.519 0.671 0.000 1.062 55 W CA -0.495 57.134 57.345 0.472 0.000 1.210 55 W CB 1.449 31.139 29.460 0.383 0.000 1.325 55 W HN 0.373 nan 8.180 nan 0.000 0.496 56 S N 1.326 117.531 115.700 0.842 0.000 2.536 56 S HA 0.942 5.409 4.470 -0.004 0.000 0.298 56 S C -0.052 174.765 174.600 0.362 0.000 1.083 56 S CA -0.656 57.938 58.200 0.656 0.000 0.995 56 S CB 1.954 65.473 63.200 0.532 0.000 1.058 56 S HN 0.774 nan 8.310 nan 0.000 0.488 57 G N 0.227 108.903 108.800 -0.208 0.000 2.340 57 G HA2 0.452 4.409 3.960 -0.004 0.000 0.299 57 G HA3 0.452 4.409 3.960 -0.004 0.000 0.299 57 G C -1.938 172.582 174.900 -0.633 0.000 1.291 57 G CA -0.539 44.134 45.100 -0.712 0.000 0.841 57 G HN 0.645 nan 8.290 nan 0.000 0.500 58 V N 0.621 120.241 119.914 -0.490 0.000 2.439 58 V HA 0.735 4.852 4.120 -0.004 0.000 0.282 58 V C -0.045 175.937 176.094 -0.187 0.000 1.039 58 V CA -0.508 61.685 62.300 -0.179 0.000 0.913 58 V CB 1.230 33.040 31.823 -0.022 0.000 0.983 58 V HN 0.727 nan 8.190 nan 0.000 0.460 59 L N 4.630 125.864 121.223 0.018 0.000 2.476 59 L HA 0.708 5.045 4.340 -0.004 0.000 0.269 59 L C 0.356 177.262 176.870 0.061 0.000 0.965 59 L CA -0.417 54.344 54.840 -0.132 0.000 0.845 59 L CB 1.518 43.359 42.059 -0.363 0.000 1.259 59 L HN 0.956 nan 8.230 nan 0.000 0.403 60 A N 3.586 126.407 122.820 0.002 0.000 2.610 60 A HA -0.190 4.127 4.320 -0.004 0.000 0.299 60 A C 0.623 178.289 177.584 0.136 0.000 1.487 60 A CA 1.051 53.140 52.037 0.086 0.000 0.743 60 A CB -1.721 17.348 19.000 0.114 0.000 1.070 60 A HN 1.053 nan 8.150 nan 0.000 0.439 61 D N -1.927 118.536 120.400 0.105 0.000 2.983 61 D HA -0.199 4.438 4.640 -0.004 0.000 0.225 61 D C 0.250 176.600 176.300 0.082 0.000 1.174 61 D CA 2.131 56.186 54.000 0.092 0.000 0.831 61 D CB -1.036 39.811 40.800 0.079 0.000 1.104 61 D HN 1.022 nan 8.370 nan 0.000 0.421 62 Q N -1.050 118.825 119.800 0.125 0.000 2.501 62 Q HA 0.600 4.937 4.340 -0.004 0.000 0.288 62 Q C -0.518 175.524 176.000 0.070 0.000 1.051 62 Q CA -0.929 54.904 55.803 0.051 0.000 0.788 62 Q CB 2.613 31.342 28.738 -0.014 0.000 1.469 62 Q HN -0.070 nan 8.270 nan 0.000 0.416 63 V N 0.914 120.770 119.914 -0.097 0.000 2.509 63 V HA 0.406 4.523 4.120 -0.004 0.000 0.284 63 V C -1.015 175.074 176.094 -0.009 0.000 1.047 63 V CA -0.113 62.089 62.300 -0.163 0.000 0.952 63 V CB 0.317 31.824 31.823 -0.527 0.000 0.988 63 V HN 0.608 nan 8.190 nan 0.000 0.469 64 W N 1.293 122.612 121.300 0.031 0.000 3.029 64 W HA 0.692 5.349 4.660 -0.005 0.000 0.339 64 W C -0.352 176.384 176.519 0.362 0.000 1.198 64 W CA -0.525 56.946 57.345 0.210 0.000 1.148 64 W CB 1.948 31.561 29.460 0.256 0.000 1.451 64 W HN 0.345 nan 8.180 nan 0.000 0.564 65 T N 2.679 117.611 114.554 0.629 0.000 2.881 65 T HA 0.732 5.080 4.350 -0.004 0.000 0.290 65 T C -0.981 174.109 174.700 0.650 0.000 1.000 65 T CA -0.651 61.839 62.100 0.650 0.000 0.978 65 T CB 0.765 69.991 68.868 0.597 0.000 0.997 65 T HN 0.162 nan 8.240 nan 0.000 0.443 66 L N 1.933 123.581 121.223 0.709 0.000 2.381 66 L HA 0.887 5.224 4.340 -0.004 0.000 0.268 66 L C -0.042 177.110 176.870 0.470 0.000 0.997 66 L CA -0.783 54.401 54.840 0.573 0.000 0.818 66 L CB 2.466 44.731 42.059 0.344 0.000 1.310 66 L HN 0.595 nan 8.230 nan 0.000 0.416 67 T N 1.133 115.874 114.554 0.312 0.000 2.889 67 T HA 0.469 4.816 4.350 -0.004 0.000 0.315 67 T C -1.947 172.787 174.700 0.057 0.000 1.291 67 T CA -0.564 61.556 62.100 0.033 0.000 1.028 67 T CB 1.951 70.508 68.868 -0.518 0.000 1.235 67 T HN 0.731 nan 8.240 nan 0.000 0.491 68 Q N 1.045 120.855 119.800 0.017 0.000 2.423 68 Q HA 0.782 5.120 4.340 -0.004 0.000 0.278 68 Q C -0.756 175.272 176.000 0.045 0.000 1.097 68 Q CA -1.026 54.799 55.803 0.037 0.000 0.809 68 Q CB 1.974 30.683 28.738 -0.048 0.000 1.391 68 Q HN 0.682 nan 8.270 nan 0.000 0.428 69 T N -2.158 112.442 114.554 0.077 0.000 2.919 69 T HA 0.243 4.590 4.350 -0.004 0.000 0.282 69 T C 0.787 175.486 174.700 -0.002 0.000 1.020 69 T CA -0.455 61.674 62.100 0.049 0.000 0.994 69 T CB 1.341 70.281 68.868 0.120 0.000 1.180 69 T HN 0.750 nan 8.240 nan 0.000 0.566 70 E N 0.200 120.394 120.200 -0.011 0.000 2.160 70 E HA -0.163 4.184 4.350 -0.004 0.000 0.195 70 E C 1.514 178.087 176.600 -0.046 0.000 0.991 70 E CA 1.536 57.917 56.400 -0.031 0.000 0.810 70 E CB -0.032 29.651 29.700 -0.028 0.000 0.742 70 E HN 0.623 nan 8.360 nan 0.000 0.466 71 E N -0.787 119.388 120.200 -0.041 0.000 2.539 71 E HA 0.129 4.476 4.350 -0.004 0.000 0.215 71 E C -0.116 176.430 176.600 -0.091 0.000 0.965 71 E CA 0.080 56.444 56.400 -0.060 0.000 1.019 71 E CB 0.705 30.378 29.700 -0.045 0.000 1.059 71 E HN 0.216 nan 8.360 nan 0.000 0.496 72 Q N 0.457 120.189 119.800 -0.113 0.000 2.433 72 Q HA 0.441 4.778 4.340 -0.004 0.000 0.279 72 Q C -0.770 175.052 176.000 -0.296 0.000 1.105 72 Q CA -0.992 54.666 55.803 -0.242 0.000 0.815 72 Q CB 2.641 31.146 28.738 -0.389 0.000 1.403 72 Q HN -0.010 nan 8.270 nan 0.000 0.435 73 L N 2.215 123.245 121.223 -0.322 0.000 2.295 73 L HA 0.340 4.677 4.340 -0.004 0.000 0.281 73 L C -0.955 175.793 176.870 -0.202 0.000 1.018 73 L CA -0.180 54.527 54.840 -0.223 0.000 0.841 73 L CB 0.440 42.374 42.059 -0.209 0.000 1.218 73 L HN 0.454 nan 8.230 nan 0.000 0.424 74 H N 4.073 123.199 119.070 0.094 0.000 2.580 74 H HA 0.432 4.986 4.556 -0.004 0.000 0.322 74 H C -0.668 174.987 175.328 0.545 0.000 1.082 74 H CA -0.306 55.904 56.048 0.270 0.000 1.383 74 H CB 1.159 30.984 29.762 0.105 0.000 1.450 74 H HN 0.657 nan 8.280 nan 0.000 0.505 75 C N 1.999 121.707 119.300 0.679 0.000 2.712 75 C HA 0.559 5.016 4.460 -0.004 0.000 0.308 75 C C 0.617 175.711 174.990 0.173 0.000 1.201 75 C CA -0.708 58.625 59.018 0.526 0.000 1.554 75 C CB 1.962 29.977 27.740 0.459 0.000 2.117 75 C HN 0.822 nan 8.230 nan 0.000 0.480 76 T N 1.021 115.434 114.554 -0.235 0.000 2.916 76 T HA 0.742 5.090 4.350 -0.004 0.000 0.305 76 T C -1.327 172.970 174.700 -0.672 0.000 1.119 76 T CA -0.213 61.429 62.100 -0.763 0.000 1.008 76 T CB 1.217 69.036 68.868 -1.748 0.000 1.129 76 T HN 0.637 nan 8.240 nan 0.000 0.480 77 V N 3.669 123.018 119.914 -0.940 0.000 2.769 77 V HA 0.624 4.742 4.120 -0.004 0.000 0.312 77 V C -1.561 173.984 176.094 -0.916 0.000 1.061 77 V CA -1.028 60.587 62.300 -1.143 0.000 0.931 77 V CB 1.642 32.641 31.823 -1.373 0.000 1.010 77 V HN 0.887 nan 8.190 nan 0.000 0.433 78 Y N 2.256 122.232 120.300 -0.540 0.000 2.376 78 Y HA 0.647 5.194 4.550 -0.004 0.000 0.326 78 Y C 0.598 176.306 175.900 -0.320 0.000 0.970 78 Y CA -0.735 57.149 58.100 -0.361 0.000 1.248 78 Y CB 1.098 39.371 38.460 -0.312 0.000 1.117 78 Y HN 0.523 nan 8.280 nan 0.000 0.476 84 Q N 1.390 121.164 119.800 -0.044 0.000 2.315 84 Q HA 0.458 4.795 4.340 -0.004 0.000 0.289 84 Q C 0.377 176.333 176.000 -0.074 0.000 1.044 84 Q CA 0.176 55.948 55.803 -0.052 0.000 0.920 84 Q CB 0.499 29.211 28.738 -0.043 0.000 1.214 84 Q HN 1.119 nan 8.270 nan 0.000 0.392 85 A N 3.458 126.226 122.820 -0.087 0.000 2.477 85 A HA 0.413 4.731 4.320 -0.004 0.000 0.246 85 A C -0.347 177.164 177.584 -0.123 0.000 1.078 85 A CA 0.498 52.461 52.037 -0.124 0.000 0.770 85 A CB 0.147 19.068 19.000 -0.133 0.000 1.011 85 A HN 0.838 nan 8.150 nan 0.000 0.494 86 S N 2.381 117.987 115.700 -0.155 0.000 2.615 86 S HA 0.635 5.102 4.470 -0.004 0.000 0.269 86 S C -0.424 174.077 174.600 -0.165 0.000 1.161 86 S CA -1.045 57.079 58.200 -0.128 0.000 0.817 86 S CB 0.804 63.950 63.200 -0.091 0.000 1.131 86 S HN 0.814 nan 8.310 nan 0.000 0.467 87 R N 0.778 121.213 120.500 -0.108 0.000 2.784 87 R HA 0.309 4.647 4.340 -0.004 0.000 0.266 87 R C -2.417 173.822 176.300 -0.100 0.000 1.044 87 R CA -1.049 54.996 56.100 -0.092 0.000 1.151 87 R CB -0.302 29.992 30.300 -0.010 0.000 1.037 87 R HN 0.460 nan 8.270 nan 0.000 0.478 88 P HA 0.005 nan 4.420 nan 0.000 0.271 88 P C -0.399 176.922 177.300 0.036 0.000 1.218 88 P CA -0.042 63.036 63.100 -0.037 0.000 0.780 88 P CB 0.749 32.522 31.700 0.121 0.000 0.901 89 T N -0.194 114.387 114.554 0.045 0.000 2.847 89 T HA 0.303 4.650 4.350 -0.004 0.000 0.279 89 T C -1.897 172.856 174.700 0.088 0.000 0.984 89 T CA -1.894 60.237 62.100 0.052 0.000 0.988 89 T CB 0.364 69.253 68.868 0.035 0.000 1.040 89 T HN 0.115 nan 8.240 nan 0.000 0.528 90 P HA -0.060 nan 4.420 nan 0.000 0.216 90 P C 0.888 178.236 177.300 0.080 0.000 1.150 90 P CA 0.983 64.124 63.100 0.069 0.000 0.837 90 P CB 0.036 31.765 31.700 0.048 0.000 0.786 91 D N -0.903 119.543 120.400 0.078 0.000 2.123 91 D HA -0.106 4.531 4.640 -0.004 0.000 0.200 91 D C 1.898 178.270 176.300 0.121 0.000 0.976 91 D CA 0.996 55.045 54.000 0.082 0.000 0.831 91 D CB -0.423 40.417 40.800 0.067 0.000 0.974 91 D HN 0.295 nan 8.370 nan 0.000 0.469 92 E N 0.050 120.349 120.200 0.165 0.000 2.077 92 E HA -0.139 4.209 4.350 -0.004 0.000 0.193 92 E C 1.981 178.771 176.600 0.317 0.000 0.989 92 E CA 0.323 56.899 56.400 0.293 0.000 0.800 92 E CB -0.017 29.885 29.700 0.336 0.000 0.746 92 E HN 0.088 nan 8.360 nan 0.000 0.452 93 L N 1.439 122.816 121.223 0.257 0.000 2.127 93 L HA -0.180 4.157 4.340 -0.004 0.000 0.211 93 L C 2.138 179.053 176.870 0.074 0.000 1.089 93 L CA 1.591 56.531 54.840 0.167 0.000 0.757 93 L CB -0.273 41.874 42.059 0.146 0.000 0.899 93 L HN 0.033 nan 8.230 nan 0.000 0.434 94 E N -0.808 119.440 120.200 0.081 0.000 2.204 94 E HA -0.106 4.241 4.350 -0.004 0.000 0.194 94 E C 2.214 178.844 176.600 0.050 0.000 0.989 94 E CA 1.015 57.451 56.400 0.060 0.000 0.824 94 E CB -0.105 29.631 29.700 0.060 0.000 0.756 94 E HN 0.506 nan 8.360 nan 0.000 0.477 95 A N 0.643 123.491 122.820 0.048 0.000 1.972 95 A HA -0.123 4.195 4.320 -0.004 0.000 0.219 95 A C 2.530 180.087 177.584 -0.045 0.000 1.169 95 A CA 1.219 53.267 52.037 0.020 0.000 0.635 95 A CB -0.422 18.607 19.000 0.048 0.000 0.810 95 A HN 0.137 nan 8.150 nan 0.000 0.446 96 V N 0.047 119.888 119.914 -0.121 0.000 2.307 96 V HA -0.242 3.875 4.120 -0.004 0.000 0.245 96 V C 2.569 178.755 176.094 0.154 0.000 1.045 96 V CA 2.050 64.301 62.300 -0.082 0.000 1.024 96 V CB -0.847 30.873 31.823 -0.172 0.000 0.651 96 V HN 0.518 nan 8.190 nan 0.000 0.449 97 R N 0.261 120.821 120.500 0.101 0.000 2.105 97 R HA -0.221 4.117 4.340 -0.004 0.000 0.239 97 R C 2.432 178.810 176.300 0.129 0.000 1.135 97 R CA 1.798 57.970 56.100 0.120 0.000 0.967 97 R CB -0.378 29.962 30.300 0.067 0.000 0.861 97 R HN 0.487 nan 8.270 nan 0.000 0.442 98 K N 0.042 120.501 120.400 0.098 0.000 2.062 98 K HA -0.191 4.127 4.320 -0.004 0.000 0.205 98 K C 2.016 178.667 176.600 0.084 0.000 1.051 98 K CA 1.157 57.496 56.287 0.087 0.000 0.941 98 K CB -0.185 32.358 32.500 0.073 0.000 0.719 98 K HN 0.082 nan 8.250 nan 0.000 0.440 99 Y N 0.269 120.512 120.300 -0.095 0.000 2.224 99 Y HA -0.166 4.381 4.550 -0.005 0.000 0.289 99 Y C 1.079 176.764 175.900 -0.358 0.000 1.146 99 Y CA 1.624 59.570 58.100 -0.257 0.000 1.182 99 Y CB -0.081 38.137 38.460 -0.403 0.000 0.983 99 Y HN 0.025 nan 8.280 nan 0.000 0.524 100 F N 0.654 120.564 119.950 -0.066 0.000 2.693 100 F HA 0.124 4.648 4.527 -0.006 0.000 0.303 100 F C 0.591 176.366 175.800 -0.043 0.000 1.097 100 F CA 0.066 57.977 58.000 -0.148 0.000 1.330 100 F CB -0.307 38.629 39.000 -0.107 0.000 1.067 100 F HN -0.048 nan 8.300 nan 0.000 0.565 101 Q N 0.628 120.508 119.800 0.135 0.000 2.416 101 Q HA -0.251 4.086 4.340 -0.004 0.000 0.319 101 Q C 1.070 177.182 176.000 0.187 0.000 1.318 101 Q CA 0.199 56.110 55.803 0.180 0.000 0.915 101 Q CB -1.976 26.940 28.738 0.297 0.000 1.184 101 Q HN 0.587 nan 8.270 nan 0.000 0.444 102 L N -0.356 120.952 121.223 0.141 0.000 2.450 102 L HA -0.166 4.172 4.340 -0.004 0.000 0.224 102 L C 1.587 178.483 176.870 0.043 0.000 1.149 102 L CA 0.909 55.800 54.840 0.085 0.000 0.816 102 L CB -0.212 41.880 42.059 0.054 0.000 0.932 102 L HN 0.281 nan 8.230 nan 0.000 0.449 103 D N -0.463 119.963 120.400 0.043 0.000 2.317 103 D HA -0.014 4.624 4.640 -0.004 0.000 0.211 103 D C 0.696 176.980 176.300 -0.027 0.000 0.966 103 D CA 0.481 54.483 54.000 0.005 0.000 0.876 103 D CB 0.243 41.048 40.800 0.008 0.000 0.927 103 D HN 0.030 nan 8.370 nan 0.000 0.519 104 V N 1.857 121.766 119.914 -0.008 0.000 2.427 104 V HA 0.059 4.176 4.120 -0.004 0.000 0.268 104 V C 0.442 176.476 176.094 -0.099 0.000 1.046 104 V CA -0.035 62.203 62.300 -0.102 0.000 0.970 104 V CB 1.082 32.825 31.823 -0.134 0.000 1.001 104 V HN -0.036 nan 8.190 nan 0.000 0.476 105 T N 7.202 121.657 114.554 -0.165 0.000 2.738 105 T HA 0.127 4.475 4.350 -0.004 0.000 0.293 105 T C 1.009 175.605 174.700 -0.173 0.000 0.913 105 T CA -0.254 61.758 62.100 -0.148 0.000 1.103 105 T CB 0.883 69.656 68.868 -0.158 0.000 0.880 105 T HN 0.432 nan 8.240 nan 0.000 0.526 106 L N 3.959 125.121 121.223 -0.101 0.000 2.141 106 L HA 0.029 4.367 4.340 -0.004 0.000 0.209 106 L C 2.484 179.268 176.870 -0.142 0.000 1.094 106 L CA 1.589 56.388 54.840 -0.070 0.000 0.763 106 L CB -0.949 41.085 42.059 -0.042 0.000 0.908 106 L HN 0.777 nan 8.230 nan 0.000 0.437 107 A N -1.522 121.197 122.820 -0.168 0.000 1.933 107 A HA -0.217 4.101 4.320 -0.004 0.000 0.218 107 A C 2.154 179.688 177.584 -0.084 0.000 1.175 107 A CA 1.428 53.385 52.037 -0.133 0.000 0.628 107 A CB -0.372 18.552 19.000 -0.126 0.000 0.814 107 A HN 0.510 nan 8.150 nan 0.000 0.444 108 Q N -0.267 119.439 119.800 -0.157 0.000 2.046 108 Q HA -0.055 4.283 4.340 -0.004 0.000 0.200 108 Q C 2.245 178.081 176.000 -0.274 0.000 0.975 108 Q CA 1.207 56.898 55.803 -0.186 0.000 0.836 108 Q CB -0.471 28.120 28.738 -0.246 0.000 0.896 108 Q HN 0.725 nan 8.270 nan 0.000 0.428 109 L N -0.616 120.323 121.223 -0.473 0.000 1.994 109 L HA -0.218 4.120 4.340 -0.004 0.000 0.208 109 L C 2.430 178.695 176.870 -1.008 0.000 1.071 109 L CA 1.320 55.545 54.840 -1.026 0.000 0.745 109 L CB -0.720 40.552 42.059 -1.311 0.000 0.892 109 L HN 0.158 nan 8.230 nan 0.000 0.431 110 Y N -0.415 119.572 120.300 -0.521 0.000 2.165 110 Y HA -0.324 4.224 4.550 -0.005 0.000 0.286 110 Y C 2.819 178.723 175.900 0.006 0.000 1.155 110 Y CA 1.895 59.995 58.100 -0.002 0.000 1.164 110 Y CB -0.810 37.775 38.460 0.209 0.000 0.978 110 Y HN 0.278 nan 8.280 nan 0.000 0.513 111 H N -1.362 117.735 119.070 0.045 0.000 2.290 111 H HA -0.217 4.337 4.556 -0.004 0.000 0.298 111 H C 2.343 177.662 175.328 -0.015 0.000 1.087 111 H CA 2.439 58.503 56.048 0.027 0.000 1.291 111 H CB -0.463 29.287 29.762 -0.020 0.000 1.369 111 H HN 0.399 nan 8.280 nan 0.000 0.492 112 H N -0.513 118.399 119.070 -0.262 0.000 2.321 112 H HA -0.169 4.385 4.556 -0.004 0.000 0.300 112 H C 1.786 176.992 175.328 -0.204 0.000 1.087 112 H CA 2.199 58.072 56.048 -0.293 0.000 1.319 112 H CB -0.557 29.005 29.762 -0.333 0.000 1.379 112 H HN 0.430 nan 8.280 nan 0.000 0.501 113 W N 0.675 121.671 121.300 -0.506 0.000 2.355 113 W HA 0.022 4.681 4.660 -0.003 0.000 0.309 113 W C 2.821 179.089 176.519 -0.418 0.000 1.206 113 W CA 1.291 58.196 57.345 -0.734 0.000 1.284 113 W CB -1.325 27.239 29.460 -1.495 0.000 1.145 113 W HN 0.453 nan 8.180 nan 0.000 0.502 114 G N -0.152 108.663 108.800 0.025 0.000 2.432 114 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.219 114 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.219 114 G C 1.706 176.622 174.900 0.027 0.000 1.135 114 G CA 1.377 46.589 45.100 0.186 0.000 0.767 114 G HN 0.236 nan 8.290 nan 0.000 0.550 115 S N -0.085 115.532 115.700 -0.139 0.000 2.383 115 S HA -0.103 4.364 4.470 -0.004 0.000 0.227 115 S C 2.468 177.033 174.600 -0.058 0.000 1.026 115 S CA 1.410 59.526 58.200 -0.139 0.000 0.981 115 S CB -0.134 62.927 63.200 -0.233 0.000 0.818 115 S HN 0.512 nan 8.310 nan 0.000 0.472 116 V N -0.794 119.069 119.914 -0.085 0.000 3.608 116 V HA 0.291 4.408 4.120 -0.004 0.000 0.269 116 V C 0.003 176.145 176.094 0.080 0.000 1.245 116 V CA 0.414 62.702 62.300 -0.021 0.000 1.138 116 V CB -0.177 31.599 31.823 -0.078 0.000 0.841 116 V HN 0.236 nan 8.190 nan 0.000 0.451 117 D N -0.143 120.350 120.400 0.155 0.000 2.386 117 D HA 0.275 4.913 4.640 -0.004 0.000 0.247 117 D C 0.941 177.418 176.300 0.295 0.000 1.336 117 D CA 0.457 54.633 54.000 0.293 0.000 0.976 117 D CB 1.867 42.975 40.800 0.514 0.000 1.257 117 D HN -0.005 nan 8.370 nan 0.000 0.570 118 S N 2.681 118.510 115.700 0.215 0.000 2.400 118 S HA -0.245 4.222 4.470 -0.004 0.000 0.232 118 S C 1.650 176.351 174.600 0.169 0.000 1.025 118 S CA 1.312 59.609 58.200 0.162 0.000 0.993 118 S CB -0.348 62.921 63.200 0.114 0.000 0.808 118 S HN 0.673 nan 8.310 nan 0.000 0.478 119 H N -0.681 118.463 119.070 0.123 0.000 2.357 119 H HA -0.097 4.456 4.556 -0.004 0.000 0.301 119 H C 2.003 177.409 175.328 0.129 0.000 1.082 119 H CA 1.686 57.763 56.048 0.048 0.000 1.342 119 H CB -0.572 29.101 29.762 -0.148 0.000 1.389 119 H HN 0.585 nan 8.280 nan 0.000 0.511 120 F N 1.886 121.915 119.950 0.131 0.000 2.126 120 F HA -0.233 4.292 4.527 -0.004 0.000 0.299 120 F C 2.978 178.750 175.800 -0.047 0.000 1.096 120 F CA 2.035 60.057 58.000 0.037 0.000 1.255 120 F CB -0.349 38.721 39.000 0.118 0.000 0.997 120 F HN 0.221 nan 8.300 nan 0.000 0.479 121 Q N 0.257 120.178 119.800 0.201 0.000 2.112 121 Q HA -0.262 4.075 4.340 -0.004 0.000 0.206 121 Q C 2.124 178.108 176.000 -0.027 0.000 0.987 121 Q CA 2.251 58.127 55.803 0.121 0.000 0.858 121 Q CB -0.250 28.567 28.738 0.131 0.000 0.905 121 Q HN 0.570 nan 8.270 nan 0.000 0.420 122 E N -0.793 119.352 120.200 -0.092 0.000 2.106 122 E HA -0.140 4.207 4.350 -0.004 0.000 0.192 122 E C 2.007 178.512 176.600 -0.158 0.000 0.984 122 E CA 1.295 57.628 56.400 -0.111 0.000 0.806 122 E CB 0.200 29.831 29.700 -0.116 0.000 0.750 122 E HN 0.232 nan 8.360 nan 0.000 0.458 123 V N 1.035 120.759 119.914 -0.317 0.000 2.591 123 V HA -0.118 3.999 4.120 -0.004 0.000 0.249 123 V C 2.222 178.209 176.094 -0.178 0.000 1.053 123 V CA 1.406 63.542 62.300 -0.272 0.000 1.068 123 V CB -0.275 31.270 31.823 -0.463 0.000 0.689 123 V HN 0.252 nan 8.190 nan 0.000 0.462 124 A N -0.167 122.420 122.820 -0.388 0.000 2.019 124 A HA -0.229 4.088 4.320 -0.004 0.000 0.219 124 A C 2.369 180.014 177.584 0.101 0.000 1.164 124 A CA 2.229 54.131 52.037 -0.226 0.000 0.644 124 A CB -0.703 18.102 19.000 -0.325 0.000 0.805 124 A HN 0.615 nan 8.150 nan 0.000 0.449 125 Q N -1.228 118.597 119.800 0.041 0.000 2.096 125 Q HA -0.258 4.079 4.340 -0.004 0.000 0.208 125 Q C 2.268 178.269 176.000 0.002 0.000 0.993 125 Q CA 3.437 59.264 55.803 0.041 0.000 0.862 125 Q CB -1.339 27.406 28.738 0.011 0.000 0.915 125 Q HN 0.963 nan 8.270 nan 0.000 0.416 126 K N -0.986 119.401 120.400 -0.020 0.000 2.379 126 K HA 0.432 4.749 4.320 -0.004 0.000 0.194 126 K C 0.469 176.742 176.600 -0.546 0.000 1.031 126 K CA 0.526 56.653 56.287 -0.266 0.000 1.037 126 K CB 0.221 32.512 32.500 -0.348 0.000 0.824 126 K HN 0.601 nan 8.250 nan 0.000 0.516 127 F N 1.870 121.819 119.950 -0.001 0.000 2.471 127 F HA 0.342 4.866 4.527 -0.005 0.000 0.318 127 F C 0.325 176.211 175.800 0.144 0.000 1.308 127 F CA -0.985 57.033 58.000 0.029 0.000 1.162 127 F CB 0.804 39.792 39.000 -0.020 0.000 1.383 127 F HN 0.079 nan 8.300 nan 0.000 0.552 128 Q N -0.055 119.829 119.800 0.140 0.000 2.317 128 Q HA 0.496 4.833 4.340 -0.004 0.000 0.229 128 Q C 1.160 177.160 176.000 -0.001 0.000 0.984 128 Q CA 0.308 56.122 55.803 0.018 0.000 0.911 128 Q CB 1.360 30.022 28.738 -0.126 0.000 1.217 128 Q HN 0.791 nan 8.270 nan 0.000 0.501 129 G N 0.058 108.794 108.800 -0.107 0.000 2.143 129 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.248 129 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.248 129 G C -0.196 174.739 174.900 0.059 0.000 0.991 129 G CA 0.037 45.109 45.100 -0.047 0.000 0.689 129 G HN 0.392 nan 8.290 nan 0.000 0.522 130 V N 1.713 121.757 119.914 0.216 0.000 2.364 130 V HA 0.705 4.822 4.120 -0.004 0.000 0.272 130 V C 0.727 176.964 176.094 0.238 0.000 1.036 130 V CA 0.262 62.678 62.300 0.194 0.000 0.880 130 V CB 0.817 32.771 31.823 0.218 0.000 0.991 130 V HN 0.787 nan 8.190 nan 0.000 0.460 131 R N 4.873 125.416 120.500 0.070 0.000 2.885 131 R HA 0.736 5.073 4.340 -0.004 0.000 0.260 131 R C -1.703 174.350 176.300 -0.412 0.000 1.107 131 R CA -1.070 55.016 56.100 -0.022 0.000 0.978 131 R CB 1.300 31.686 30.300 0.143 0.000 1.227 131 R HN 0.321 nan 8.270 nan 0.000 0.473 132 L N 1.848 122.451 121.223 -1.034 0.000 2.309 132 L HA 0.389 4.727 4.340 -0.004 0.000 0.282 132 L C -0.405 176.073 176.870 -0.654 0.000 1.036 132 L CA -1.008 53.259 54.840 -0.955 0.000 0.806 132 L CB 1.312 42.519 42.059 -1.420 0.000 1.220 132 L HN 0.513 nan 8.230 nan 0.000 0.429 133 L N 3.272 124.159 121.223 -0.559 0.000 2.417 133 L HA 0.270 4.607 4.340 -0.004 0.000 0.268 133 L C 0.707 177.259 176.870 -0.530 0.000 1.158 133 L CA 0.226 54.639 54.840 -0.713 0.000 0.819 133 L CB 0.125 41.675 42.059 -0.848 0.000 1.112 133 L HN 0.482 nan 8.230 nan 0.000 0.458 134 R N 2.702 122.894 120.500 -0.513 0.000 2.391 134 R HA 0.266 4.603 4.340 -0.004 0.000 0.310 134 R C -0.564 175.655 176.300 -0.134 0.000 1.174 134 R CA -0.296 55.672 56.100 -0.220 0.000 1.118 134 R CB 0.208 30.454 30.300 -0.090 0.000 1.134 134 R HN 0.637 nan 8.270 nan 0.000 0.524 135 Q N 1.482 121.228 119.800 -0.090 0.000 2.221 135 Q HA 0.095 4.432 4.340 -0.004 0.000 0.242 135 Q C -0.756 175.269 176.000 0.042 0.000 0.940 135 Q CA -0.723 55.103 55.803 0.039 0.000 0.896 135 Q CB 1.346 30.103 28.738 0.031 0.000 1.226 135 Q HN 0.486 nan 8.270 nan 0.000 0.463 136 D N 0.724 121.160 120.400 0.059 0.000 2.389 136 D HA 0.044 4.682 4.640 -0.004 0.000 0.247 136 D C -1.841 174.452 176.300 -0.011 0.000 1.128 136 D CA -1.504 52.511 54.000 0.026 0.000 0.884 136 D CB 1.087 41.904 40.800 0.027 0.000 1.194 136 D HN 0.133 nan 8.370 nan 0.000 0.441 137 P HA -0.148 nan 4.420 nan 0.000 0.215 137 P C 1.370 178.657 177.300 -0.021 0.000 1.153 137 P CA 0.644 63.729 63.100 -0.025 0.000 0.853 137 P CB 0.169 31.850 31.700 -0.031 0.000 0.788 138 I N -0.039 120.548 120.570 0.029 0.000 2.142 138 I HA -0.220 3.947 4.170 -0.004 0.000 0.240 138 I C 2.423 178.530 176.117 -0.017 0.000 1.078 138 I CA 1.746 63.132 61.300 0.143 0.000 1.343 138 I CB -1.513 36.642 38.000 0.259 0.000 1.046 138 I HN 0.125 nan 8.210 nan 0.000 0.405 139 E N 0.126 120.060 120.200 -0.444 0.000 2.085 139 E HA -0.280 4.067 4.350 -0.004 0.000 0.194 139 E C 2.507 178.826 176.600 -0.469 0.000 0.994 139 E CA 1.819 57.457 56.400 -1.269 0.000 0.801 139 E CB -0.124 28.968 29.700 -1.013 0.000 0.743 139 E HN 0.493 nan 8.360 nan 0.000 0.453 140 C N 0.165 119.376 119.300 -0.148 0.000 2.446 140 C HA -0.084 4.373 4.460 -0.004 0.000 0.277 140 C C 2.635 177.719 174.990 0.157 0.000 1.275 140 C CA 0.871 59.946 59.018 0.096 0.000 1.727 140 C CB -1.166 26.638 27.740 0.107 0.000 2.010 140 C HN 0.658 nan 8.230 nan 0.000 0.486 141 L N 0.160 121.366 121.223 -0.028 0.000 2.017 141 L HA -0.001 4.336 4.340 -0.004 0.000 0.208 141 L C 1.981 178.711 176.870 -0.232 0.000 1.073 141 L CA 2.326 57.057 54.840 -0.181 0.000 0.745 141 L CB -1.178 40.629 42.059 -0.419 0.000 0.894 141 L HN 0.360 nan 8.230 nan 0.000 0.432 142 F N -0.884 119.139 119.950 0.122 0.000 2.293 142 F HA -0.033 4.491 4.527 -0.005 0.000 0.297 142 F C 2.500 178.383 175.800 0.138 0.000 1.089 142 F CA 1.028 59.137 58.000 0.181 0.000 1.377 142 F CB -0.624 38.574 39.000 0.330 0.000 1.051 142 F HN 0.011 nan 8.300 nan 0.000 0.511 143 S N -0.017 115.802 115.700 0.199 0.000 2.356 143 S HA -0.159 4.309 4.470 -0.004 0.000 0.223 143 S C 1.743 176.216 174.600 -0.212 0.000 1.032 143 S CA 1.289 59.476 58.200 -0.022 0.000 1.005 143 S CB -0.579 62.589 63.200 -0.054 0.000 0.867 143 S HN 0.278 nan 8.310 nan 0.000 0.449 144 F N 1.036 121.037 119.950 0.085 0.000 2.558 144 F HA 0.201 4.725 4.527 -0.005 0.000 0.298 144 F C 1.873 177.685 175.800 0.021 0.000 1.119 144 F CA 0.262 58.297 58.000 0.059 0.000 1.451 144 F CB -0.316 38.718 39.000 0.056 0.000 1.091 144 F HN 0.150 nan 8.300 nan 0.000 0.563 145 I N -1.135 119.520 120.570 0.142 0.000 2.394 145 I HA -0.312 3.856 4.170 -0.004 0.000 0.251 145 I C 1.858 178.041 176.117 0.111 0.000 1.136 145 I CA 0.865 62.232 61.300 0.112 0.000 1.425 145 I CB -0.350 37.727 38.000 0.128 0.000 1.079 145 I HN 0.215 nan 8.210 nan 0.000 0.425 146 C N 0.267 119.596 119.300 0.048 0.000 2.500 146 C HA -0.035 4.422 4.460 -0.004 0.000 0.273 146 C C 3.014 177.956 174.990 -0.080 0.000 1.428 146 C CA 0.899 59.895 59.018 -0.037 0.000 1.766 146 C CB -1.182 26.497 27.740 -0.101 0.000 1.817 146 C HN 0.617 nan 8.230 nan 0.000 0.543 147 S N 0.694 116.369 115.700 -0.041 0.000 2.481 147 S HA -0.069 4.398 4.470 -0.004 0.000 0.231 147 S C 1.025 175.689 174.600 0.107 0.000 0.996 147 S CA 0.799 59.011 58.200 0.020 0.000 0.942 147 S CB -0.537 62.781 63.200 0.197 0.000 0.768 147 S HN 0.569 nan 8.310 nan 0.000 0.520 148 S N 0.870 116.647 115.700 0.128 0.000 2.642 148 S HA -0.059 4.409 4.470 -0.004 0.000 0.308 148 S C 0.764 175.468 174.600 0.174 0.000 1.255 148 S CA 0.354 58.660 58.200 0.175 0.000 1.057 148 S CB -1.060 62.294 63.200 0.256 0.000 0.785 148 S HN 1.110 nan 8.310 nan 0.000 0.500 149 C N 5.041 124.448 119.300 0.178 0.000 3.447 149 C HA -0.175 4.283 4.460 -0.004 0.000 0.270 149 C C 0.087 175.153 174.990 0.126 0.000 1.417 149 C CA 1.039 60.152 59.018 0.159 0.000 2.101 149 C CB -2.921 24.945 27.740 0.210 0.000 1.375 149 C HN 0.911 nan 8.230 nan 0.000 0.564 150 N N 0.812 119.579 118.700 0.112 0.000 2.525 150 N HA 0.570 5.308 4.740 -0.004 0.000 0.270 150 N C -0.854 174.724 175.510 0.113 0.000 1.321 150 N CA -0.085 53.014 53.050 0.081 0.000 0.797 150 N CB 1.635 40.140 38.487 0.030 0.000 1.529 150 N HN 0.752 nan 8.380 nan 0.000 0.491 151 N N -0.313 118.448 118.700 0.101 0.000 2.404 151 N HA 0.408 5.146 4.740 -0.004 0.000 0.297 151 N C 1.046 176.649 175.510 0.155 0.000 1.163 151 N CA -0.581 52.554 53.050 0.142 0.000 0.864 151 N CB 1.154 39.712 38.487 0.118 0.000 1.247 151 N HN 0.537 nan 8.380 nan 0.000 0.510 152 I N -0.083 120.623 120.570 0.227 0.000 2.208 152 I HA -0.288 3.880 4.170 -0.004 0.000 0.245 152 I C 2.253 178.510 176.117 0.233 0.000 1.097 152 I CA 1.757 63.239 61.300 0.303 0.000 1.363 152 I CB -0.568 37.626 38.000 0.322 0.000 1.051 152 I HN 0.805 nan 8.210 nan 0.000 0.413 153 A N 0.394 123.314 122.820 0.168 0.000 1.902 153 A HA -0.204 4.114 4.320 -0.004 0.000 0.217 153 A C 2.480 180.118 177.584 0.089 0.000 1.181 153 A CA 1.370 53.487 52.037 0.134 0.000 0.623 153 A CB -0.520 18.544 19.000 0.108 0.000 0.818 153 A HN 0.273 nan 8.150 nan 0.000 0.443 154 R N -0.507 120.029 120.500 0.061 0.000 2.062 154 R HA -0.017 4.320 4.340 -0.004 0.000 0.229 154 R C 2.056 178.338 176.300 -0.029 0.000 1.128 154 R CA 1.412 57.523 56.100 0.018 0.000 0.960 154 R CB -0.455 29.852 30.300 0.012 0.000 0.855 154 R HN 0.607 nan 8.270 nan 0.000 0.432 155 I N 0.256 120.784 120.570 -0.069 0.000 2.194 155 I HA -0.325 3.842 4.170 -0.004 0.000 0.246 155 I C 2.152 178.131 176.117 -0.230 0.000 1.093 155 I CA 1.686 62.832 61.300 -0.257 0.000 1.355 155 I CB -0.530 37.145 38.000 -0.543 0.000 1.046 155 I HN 0.201 nan 8.210 nan 0.000 0.413 156 T N 0.482 115.018 114.554 -0.030 0.000 2.684 156 T HA -0.163 4.184 4.350 -0.004 0.000 0.267 156 T C 1.913 176.637 174.700 0.040 0.000 1.036 156 T CA 1.620 63.780 62.100 0.100 0.000 1.148 156 T CB -0.826 68.171 68.868 0.214 0.000 0.863 156 T HN 0.619 nan 8.240 nan 0.000 0.436 157 G N 1.180 109.990 108.800 0.017 0.000 2.433 157 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.216 157 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.216 157 G C 1.589 176.470 174.900 -0.030 0.000 1.186 157 G CA 0.835 45.934 45.100 -0.001 0.000 0.779 157 G HN 0.399 nan 8.290 nan 0.000 0.543 158 M N 0.001 119.569 119.600 -0.052 0.000 2.073 158 M HA -0.132 4.345 4.480 -0.004 0.000 0.258 158 M C 2.702 178.965 176.300 -0.061 0.000 1.070 158 M CA 1.287 56.548 55.300 -0.066 0.000 1.103 158 M CB -0.550 31.995 32.600 -0.091 0.000 1.321 158 M HN 0.118 nan 8.290 nan 0.000 0.405 159 V N 0.260 120.137 119.914 -0.062 0.000 2.407 159 V HA -0.256 3.861 4.120 -0.004 0.000 0.248 159 V C 2.051 178.140 176.094 -0.009 0.000 1.055 159 V CA 1.922 64.217 62.300 -0.008 0.000 1.049 159 V CB -0.773 31.071 31.823 0.034 0.000 0.662 159 V HN 0.487 nan 8.190 nan 0.000 0.455 160 E N -0.234 119.959 120.200 -0.012 0.000 2.047 160 E HA -0.209 4.138 4.350 -0.004 0.000 0.191 160 E C 2.479 179.015 176.600 -0.106 0.000 0.987 160 E CA 1.080 57.456 56.400 -0.039 0.000 0.799 160 E CB -0.166 29.519 29.700 -0.025 0.000 0.752 160 E HN 0.423 nan 8.360 nan 0.000 0.449 161 R N 0.687 121.128 120.500 -0.097 0.000 2.091 161 R HA -0.141 4.196 4.340 -0.004 0.000 0.238 161 R C 2.488 178.685 176.300 -0.171 0.000 1.136 161 R CA 1.029 57.052 56.100 -0.128 0.000 0.959 161 R CB -0.326 29.923 30.300 -0.085 0.000 0.856 161 R HN 0.186 nan 8.270 nan 0.000 0.437 162 L N -0.285 120.861 121.223 -0.129 0.000 2.046 162 L HA -0.249 4.088 4.340 -0.004 0.000 0.208 162 L C 1.983 178.742 176.870 -0.185 0.000 1.077 162 L CA 1.592 56.366 54.840 -0.111 0.000 0.747 162 L CB -0.223 41.777 42.059 -0.099 0.000 0.896 162 L HN 0.313 nan 8.230 nan 0.000 0.432 163 C N -0.428 118.724 119.300 -0.247 0.000 2.440 163 C HA -0.148 4.310 4.460 -0.004 0.000 0.278 163 C C 2.707 177.471 174.990 -0.377 0.000 1.295 163 C CA 1.010 59.856 59.018 -0.286 0.000 1.738 163 C CB -0.778 26.859 27.740 -0.172 0.000 1.987 163 C HN 0.653 nan 8.230 nan 0.000 0.492 164 Q N 0.849 120.354 119.800 -0.492 0.000 2.096 164 Q HA -0.184 4.153 4.340 -0.004 0.000 0.204 164 Q C 2.227 177.792 176.000 -0.726 0.000 0.982 164 Q CA 2.008 57.280 55.803 -0.884 0.000 0.850 164 Q CB -0.198 28.232 28.738 -0.514 0.000 0.901 164 Q HN 0.673 nan 8.270 nan 0.000 0.422 165 A N -0.997 121.482 122.820 -0.569 0.000 2.016 165 A HA -0.010 4.307 4.320 -0.004 0.000 0.217 165 A C 1.083 178.092 177.584 -0.957 0.000 1.162 165 A CA 0.733 52.304 52.037 -0.776 0.000 0.662 165 A CB -0.075 18.281 19.000 -1.074 0.000 0.812 165 A HN 0.469 nan 8.150 nan 0.000 0.450 166 F N -1.169 118.602 119.950 -0.298 0.000 2.746 166 F HA 0.334 4.859 4.527 -0.005 0.000 0.320 166 F C 1.293 176.988 175.800 -0.174 0.000 1.097 166 F CA -0.147 57.716 58.000 -0.227 0.000 1.195 166 F CB 0.433 39.274 39.000 -0.266 0.000 1.056 166 F HN 0.197 nan 8.300 nan 0.000 0.562 167 G N 1.543 110.319 108.800 -0.040 0.000 2.412 167 G HA2 0.489 4.446 3.960 -0.004 0.000 0.318 167 G HA3 0.489 4.446 3.960 -0.004 0.000 0.318 167 G C -2.624 172.369 174.900 0.154 0.000 1.146 167 G CA -1.571 43.544 45.100 0.026 0.000 0.882 167 G HN -0.245 nan 8.290 nan 0.000 0.501 168 P HA 0.098 nan 4.420 nan 0.000 0.268 168 P C -0.277 177.034 177.300 0.019 0.000 1.205 168 P CA -0.305 62.840 63.100 0.076 0.000 0.771 168 P CB 1.135 32.864 31.700 0.047 0.000 0.858 169 R N 2.668 123.118 120.500 -0.084 0.000 2.347 169 R HA 0.229 4.566 4.340 -0.004 0.000 0.304 169 R C -0.000 176.169 176.300 -0.219 0.000 1.072 169 R CA -0.396 55.490 56.100 -0.357 0.000 0.980 169 R CB 0.120 30.277 30.300 -0.239 0.000 0.986 169 R HN 0.316 nan 8.270 nan 0.000 0.448 170 L N 4.402 125.480 121.223 -0.241 0.000 2.793 170 L HA 0.454 4.791 4.340 -0.004 0.000 0.188 170 L C 0.526 177.337 176.870 -0.099 0.000 1.949 170 L CA -0.561 54.214 54.840 -0.109 0.000 2.556 170 L CB -0.455 41.576 42.059 -0.046 0.000 2.898 170 L HN 0.664 nan 8.230 nan 0.000 0.621 171 I N -1.551 118.979 120.570 -0.066 0.000 3.110 171 I HA 0.449 4.617 4.170 -0.004 0.000 0.314 171 I C -0.116 175.990 176.117 -0.017 0.000 1.020 171 I CA -0.269 60.995 61.300 -0.061 0.000 1.169 171 I CB 0.267 38.216 38.000 -0.084 0.000 1.437 171 I HN 0.491 nan 8.210 nan 0.000 0.595 172 Q N 1.904 121.685 119.800 -0.032 0.000 2.353 172 Q HA 0.676 5.013 4.340 -0.004 0.000 0.268 172 Q C -1.986 173.978 176.000 -0.059 0.000 1.045 172 Q CA -0.741 55.055 55.803 -0.011 0.000 0.811 172 Q CB 1.761 30.484 28.738 -0.025 0.000 1.305 172 Q HN 0.797 nan 8.270 nan 0.000 0.447 173 L N 4.146 125.322 121.223 -0.078 0.000 2.381 173 L HA 0.418 4.755 4.340 -0.004 0.000 0.274 173 L C -0.129 176.709 176.870 -0.054 0.000 0.988 173 L CA -0.736 53.972 54.840 -0.219 0.000 0.824 173 L CB 1.717 43.330 42.059 -0.743 0.000 1.263 173 L HN 0.886 nan 8.230 nan 0.000 0.410 174 D N 1.775 122.194 120.400 0.031 0.000 3.528 174 D HA -0.267 4.370 4.640 -0.004 0.000 0.163 174 D C 0.288 176.617 176.300 0.048 0.000 1.069 174 D CA 2.166 56.221 54.000 0.091 0.000 1.082 174 D CB -0.176 40.747 40.800 0.204 0.000 0.538 174 D HN 0.952 nan 8.370 nan 0.000 0.579 175 D N 0.580 121.016 120.400 0.059 0.000 2.395 175 D HA 0.243 4.880 4.640 -0.004 0.000 0.226 175 D C 0.103 176.406 176.300 0.005 0.000 1.146 175 D CA -0.062 53.950 54.000 0.019 0.000 0.830 175 D CB -0.029 40.776 40.800 0.009 0.000 0.958 175 D HN 0.115 nan 8.370 nan 0.000 0.501 176 V N 0.668 120.594 119.914 0.020 0.000 2.370 176 V HA 0.347 4.464 4.120 -0.004 0.000 0.283 176 V C 0.185 176.202 176.094 -0.128 0.000 1.023 176 V CA -0.543 61.709 62.300 -0.080 0.000 0.857 176 V CB 1.589 33.365 31.823 -0.079 0.000 0.985 176 V HN 0.050 nan 8.190 nan 0.000 0.443 177 T N 5.410 119.877 114.554 -0.146 0.000 2.753 177 T HA 0.499 4.846 4.350 -0.004 0.000 0.297 177 T C -0.539 174.067 174.700 -0.158 0.000 0.981 177 T CA -0.102 61.944 62.100 -0.091 0.000 0.956 177 T CB 0.094 68.952 68.868 -0.017 0.000 0.936 177 T HN 0.391 nan 8.240 nan 0.000 0.463 178 Y N 2.368 122.609 120.300 -0.098 0.000 2.309 178 Y HA 0.366 4.913 4.550 -0.004 0.000 0.327 178 Y C 0.896 176.690 175.900 -0.177 0.000 1.172 178 Y CA -0.195 57.865 58.100 -0.067 0.000 1.280 178 Y CB 0.599 38.999 38.460 -0.100 0.000 1.234 178 Y HN 0.641 nan 8.280 nan 0.000 0.512 179 H N -0.034 119.070 119.070 0.058 0.000 2.622 179 H HA 0.515 5.069 4.556 -0.004 0.000 0.363 179 H C 0.295 175.654 175.328 0.052 0.000 1.151 179 H CA -0.587 55.475 56.048 0.023 0.000 1.184 179 H CB 1.518 31.254 29.762 -0.044 0.000 1.643 179 H HN 0.855 nan 8.280 nan 0.000 0.531 180 G N 1.049 109.935 108.800 0.142 0.000 2.599 180 G HA2 0.205 4.162 3.960 -0.004 0.000 0.264 180 G HA3 0.205 4.162 3.960 -0.004 0.000 0.264 180 G C -0.669 174.327 174.900 0.159 0.000 1.200 180 G CA -0.393 44.794 45.100 0.145 0.000 0.896 180 G HN 0.474 nan 8.290 nan 0.000 0.536 181 F N 1.168 121.169 119.950 0.085 0.000 2.471 181 F HA 0.380 4.905 4.527 -0.004 0.000 0.353 181 F C -1.501 174.339 175.800 0.068 0.000 1.113 181 F CA -1.551 56.498 58.000 0.082 0.000 1.262 181 F CB 0.902 39.960 39.000 0.095 0.000 1.146 181 F HN 0.169 nan 8.300 nan 0.000 0.578 182 P HA 0.061 nan 4.420 nan 0.000 0.267 182 P C -1.014 176.296 177.300 0.016 0.000 1.200 182 P CA -0.135 62.850 63.100 -0.191 0.000 0.772 182 P CB 0.572 32.056 31.700 -0.361 0.000 0.855 183 S N 2.326 118.041 115.700 0.024 0.000 2.655 183 S HA 0.152 4.619 4.470 -0.004 0.000 0.265 183 S C 1.096 175.691 174.600 -0.007 0.000 1.240 183 S CA -0.480 57.757 58.200 0.063 0.000 0.986 183 S CB 0.144 63.379 63.200 0.057 0.000 0.985 183 S HN 0.185 nan 8.310 nan 0.000 0.562 184 L N 0.989 122.240 121.223 0.047 0.000 2.046 184 L HA -0.029 4.308 4.340 -0.004 0.000 0.208 184 L C 2.724 179.577 176.870 -0.028 0.000 1.077 184 L CA 1.864 56.720 54.840 0.028 0.000 0.747 184 L CB -1.729 40.401 42.059 0.118 0.000 0.896 184 L HN 0.769 nan 8.230 nan 0.000 0.432 185 Q N -0.909 118.890 119.800 -0.001 0.000 2.096 185 Q HA -0.127 4.210 4.340 -0.004 0.000 0.204 185 Q C 2.311 178.283 176.000 -0.047 0.000 0.982 185 Q CA 1.913 57.710 55.803 -0.011 0.000 0.850 185 Q CB -0.600 28.146 28.738 0.013 0.000 0.901 185 Q HN 0.557 nan 8.270 nan 0.000 0.422 186 A N 0.126 122.910 122.820 -0.060 0.000 1.873 186 A HA -0.108 4.210 4.320 -0.004 0.000 0.215 186 A C 1.982 179.404 177.584 -0.269 0.000 1.186 186 A CA 1.117 53.104 52.037 -0.083 0.000 0.616 186 A CB -0.663 18.328 19.000 -0.016 0.000 0.823 186 A HN 0.353 nan 8.150 nan 0.000 0.442 187 L N -0.910 120.100 121.223 -0.355 0.000 2.275 187 L HA -0.100 4.237 4.340 -0.004 0.000 0.215 187 L C 2.647 179.310 176.870 -0.346 0.000 1.119 187 L CA 0.763 55.291 54.840 -0.521 0.000 0.790 187 L CB -0.339 41.335 42.059 -0.642 0.000 0.919 187 L HN 0.451 nan 8.230 nan 0.000 0.443 188 A N 0.022 122.721 122.820 -0.201 0.000 2.218 188 A HA 0.255 4.572 4.320 -0.004 0.000 0.209 188 A C 1.409 178.938 177.584 -0.092 0.000 1.168 188 A CA 0.395 52.367 52.037 -0.108 0.000 0.804 188 A CB -0.560 18.413 19.000 -0.045 0.000 0.834 188 A HN 0.320 nan 8.150 nan 0.000 0.482 189 G N 1.028 109.758 108.800 -0.116 0.000 2.732 189 G HA2 0.380 4.337 3.960 -0.004 0.000 0.244 189 G HA3 0.380 4.337 3.960 -0.004 0.000 0.244 189 G C -2.256 172.619 174.900 -0.041 0.000 1.226 189 G CA -0.721 44.343 45.100 -0.060 0.000 0.860 189 G HN 0.251 nan 8.290 nan 0.000 0.583 190 P HA 0.152 nan 4.420 nan 0.000 0.271 190 P C -0.174 177.146 177.300 0.033 0.000 1.216 190 P CA 0.162 63.268 63.100 0.010 0.000 0.771 190 P CB 0.916 32.626 31.700 0.017 0.000 0.864 191 E N -0.282 119.934 120.200 0.027 0.000 3.286 191 E HA -0.167 4.181 4.350 -0.004 0.000 0.292 191 E C 0.974 177.631 176.600 0.094 0.000 0.928 191 E CA 0.203 56.635 56.400 0.053 0.000 0.982 191 E CB -1.846 27.890 29.700 0.060 0.000 1.500 191 E HN 0.214 nan 8.360 nan 0.000 0.441 192 V N 0.507 120.438 119.914 0.027 0.000 2.343 192 V HA -0.283 3.834 4.120 -0.004 0.000 0.247 192 V C 2.479 178.576 176.094 0.005 0.000 1.051 192 V CA 2.542 64.817 62.300 -0.043 0.000 1.036 192 V CB -0.370 31.238 31.823 -0.358 0.000 0.654 192 V HN 0.366 nan 8.190 nan 0.000 0.451 193 E N 0.395 120.584 120.200 -0.017 0.000 2.049 193 E HA -0.282 4.066 4.350 -0.004 0.000 0.198 193 E C 2.235 178.861 176.600 0.044 0.000 1.007 193 E CA 1.695 58.093 56.400 -0.002 0.000 0.809 193 E CB -0.284 29.409 29.700 -0.013 0.000 0.749 193 E HN 0.547 nan 8.360 nan 0.000 0.450 194 A N 0.888 123.743 122.820 0.058 0.000 1.940 194 A HA -0.244 4.073 4.320 -0.004 0.000 0.219 194 A C 2.157 179.813 177.584 0.120 0.000 1.176 194 A CA 1.855 53.928 52.037 0.061 0.000 0.631 194 A CB -0.936 18.086 19.000 0.038 0.000 0.814 194 A HN 0.478 nan 8.150 nan 0.000 0.446 195 H N 0.152 119.262 119.070 0.066 0.000 2.389 195 H HA 0.021 4.575 4.556 -0.004 0.000 0.299 195 H C 1.820 177.203 175.328 0.093 0.000 1.081 195 H CA 1.718 57.825 56.048 0.098 0.000 1.345 195 H CB -0.325 29.576 29.762 0.232 0.000 1.393 195 H HN 0.419 nan 8.280 nan 0.000 0.520 196 L N -0.150 121.216 121.223 0.239 0.000 2.141 196 L HA -0.120 4.218 4.340 -0.004 0.000 0.209 196 L C 2.841 179.752 176.870 0.070 0.000 1.094 196 L CA 0.949 55.857 54.840 0.113 0.000 0.763 196 L CB -0.246 41.831 42.059 0.030 0.000 0.908 196 L HN 0.168 nan 8.230 nan 0.000 0.437 197 R N 0.176 120.714 120.500 0.062 0.000 2.092 197 R HA -0.137 4.201 4.340 -0.004 0.000 0.231 197 R C 2.186 178.506 176.300 0.034 0.000 1.119 197 R CA 1.065 57.182 56.100 0.028 0.000 0.970 197 R CB -0.114 30.198 30.300 0.019 0.000 0.864 197 R HN 0.265 nan 8.270 nan 0.000 0.440 198 K N 0.438 120.874 120.400 0.061 0.000 2.362 198 K HA -0.025 4.292 4.320 -0.004 0.000 0.200 198 K C 1.473 178.102 176.600 0.049 0.000 1.046 198 K CA 0.718 57.030 56.287 0.042 0.000 0.952 198 K CB 0.163 32.678 32.500 0.026 0.000 0.753 198 K HN 0.174 nan 8.250 nan 0.000 0.466 199 L N -0.530 120.735 121.223 0.069 0.000 2.592 199 L HA 0.133 4.471 4.340 -0.004 0.000 0.227 199 L C 0.867 177.737 176.870 0.000 0.000 1.127 199 L CA 0.186 55.046 54.840 0.033 0.000 0.884 199 L CB 0.240 42.314 42.059 0.025 0.000 1.065 199 L HN 0.353 nan 8.230 nan 0.000 0.457 200 G N 0.205 109.004 108.800 -0.001 0.000 2.137 200 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.237 200 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.237 200 G C 0.473 175.345 174.900 -0.046 0.000 1.002 200 G CA -0.004 45.084 45.100 -0.020 0.000 0.702 200 G HN 0.219 nan 8.290 nan 0.000 0.515 201 L N 0.390 121.582 121.223 -0.052 0.000 2.492 201 L HA 0.457 4.794 4.340 -0.004 0.000 0.223 201 L C 2.227 178.997 176.870 -0.166 0.000 1.132 201 L CA 2.256 57.039 54.840 -0.095 0.000 0.850 201 L CB -0.564 41.453 42.059 -0.071 0.000 0.966 201 L HN 1.415 nan 8.230 nan 0.000 0.454 202 G N -0.153 108.576 108.800 -0.119 0.000 2.552 202 G HA2 -0.447 3.510 3.960 -0.004 0.000 0.265 202 G HA3 -0.447 3.510 3.960 -0.004 0.000 0.265 202 G C 0.645 175.458 174.900 -0.146 0.000 1.234 202 G CA 0.541 45.561 45.100 -0.133 0.000 0.944 202 G HN 0.388 nan 8.290 nan 0.000 0.568 203 Y N 0.309 120.586 120.300 -0.039 0.000 2.403 203 Y HA 0.091 4.638 4.550 -0.005 0.000 0.291 203 Y C 2.767 178.569 175.900 -0.162 0.000 1.143 203 Y CA 1.674 59.704 58.100 -0.116 0.000 1.257 203 Y CB -0.568 37.828 38.460 -0.106 0.000 0.984 203 Y HN 0.461 nan 8.280 nan 0.000 0.550 204 R N 0.870 121.129 120.500 -0.402 0.000 2.193 204 R HA -0.070 4.267 4.340 -0.004 0.000 0.229 204 R C 2.551 178.849 176.300 -0.004 0.000 1.110 204 R CA 0.917 56.960 56.100 -0.096 0.000 0.988 204 R CB -0.444 29.744 30.300 -0.187 0.000 0.871 204 R HN 0.548 nan 8.270 nan 0.000 0.458 205 A N 1.349 124.129 122.820 -0.067 0.000 1.908 205 A HA -0.252 4.065 4.320 -0.004 0.000 0.218 205 A C 2.114 179.683 177.584 -0.024 0.000 1.181 205 A CA 1.724 53.741 52.037 -0.032 0.000 0.627 205 A CB -0.436 18.544 19.000 -0.034 0.000 0.818 205 A HN 0.218 nan 8.150 nan 0.000 0.445 206 R N -1.485 118.964 120.500 -0.085 0.000 2.091 206 R HA -0.179 4.158 4.340 -0.004 0.000 0.238 206 R C 1.802 178.090 176.300 -0.018 0.000 1.136 206 R CA 2.039 58.071 56.100 -0.113 0.000 0.959 206 R CB -0.714 29.434 30.300 -0.254 0.000 0.856 206 R HN 0.533 nan 8.270 nan 0.000 0.437 207 Y N -0.378 119.985 120.300 0.104 0.000 2.293 207 Y HA -0.077 4.471 4.550 -0.004 0.000 0.291 207 Y C 2.272 178.266 175.900 0.156 0.000 1.137 207 Y CA 0.788 58.959 58.100 0.120 0.000 1.202 207 Y CB -0.600 37.941 38.460 0.134 0.000 0.990 207 Y HN -0.098 nan 8.280 nan 0.000 0.537 208 V N -1.090 119.005 119.914 0.302 0.000 2.261 208 V HA -0.290 3.827 4.120 -0.004 0.000 0.246 208 V C 2.560 178.766 176.094 0.187 0.000 1.047 208 V CA 2.091 64.579 62.300 0.313 0.000 1.015 208 V CB -1.036 30.864 31.823 0.129 0.000 0.642 208 V HN 0.423 nan 8.190 nan 0.000 0.446 209 S N -0.188 115.546 115.700 0.057 0.000 2.353 209 S HA -0.237 4.230 4.470 -0.004 0.000 0.222 209 S C 2.148 176.790 174.600 0.071 0.000 1.035 209 S CA 1.913 60.112 58.200 -0.001 0.000 1.025 209 S CB -0.457 62.727 63.200 -0.027 0.000 0.902 209 S HN 0.618 nan 8.310 nan 0.000 0.440 210 A N 0.374 123.265 122.820 0.118 0.000 1.908 210 A HA -0.039 4.278 4.320 -0.004 0.000 0.218 210 A C 2.464 180.142 177.584 0.156 0.000 1.181 210 A CA 2.189 54.304 52.037 0.131 0.000 0.627 210 A CB -1.159 17.942 19.000 0.169 0.000 0.818 210 A HN 0.565 nan 8.150 nan 0.000 0.445 211 S N -0.685 115.155 115.700 0.233 0.000 2.387 211 S HA 0.079 4.547 4.470 -0.004 0.000 0.226 211 S C 2.280 177.065 174.600 0.308 0.000 1.026 211 S CA 0.935 59.276 58.200 0.235 0.000 0.972 211 S CB -0.357 62.968 63.200 0.208 0.000 0.814 211 S HN 0.774 nan 8.310 nan 0.000 0.477 212 A N 2.023 125.062 122.820 0.365 0.000 1.883 212 A HA -0.138 4.179 4.320 -0.004 0.000 0.217 212 A C 2.133 179.796 177.584 0.133 0.000 1.186 212 A CA 1.419 53.610 52.037 0.256 0.000 0.624 212 A CB -0.475 18.520 19.000 -0.009 0.000 0.822 212 A HN 0.430 nan 8.150 nan 0.000 0.444 213 R N -0.646 119.902 120.500 0.080 0.000 2.092 213 R HA -0.026 4.311 4.340 -0.004 0.000 0.231 213 R C 2.492 178.808 176.300 0.026 0.000 1.119 213 R CA 1.098 57.221 56.100 0.039 0.000 0.970 213 R CB -0.463 29.850 30.300 0.023 0.000 0.864 213 R HN 0.517 nan 8.270 nan 0.000 0.440 214 A N 1.349 124.189 122.820 0.033 0.000 1.908 214 A HA -0.160 4.158 4.320 -0.004 0.000 0.218 214 A C 2.145 179.681 177.584 -0.080 0.000 1.181 214 A CA 1.291 53.313 52.037 -0.025 0.000 0.627 214 A CB -0.502 18.489 19.000 -0.015 0.000 0.818 214 A HN 0.182 nan 8.150 nan 0.000 0.445 215 I N -0.654 119.913 120.570 -0.004 0.000 2.179 215 I HA -0.241 3.927 4.170 -0.004 0.000 0.242 215 I C 2.352 178.465 176.117 -0.007 0.000 1.088 215 I CA 1.195 62.490 61.300 -0.007 0.000 1.357 215 I CB -0.289 37.835 38.000 0.206 0.000 1.051 215 I HN 0.283 nan 8.210 nan 0.000 0.409 216 L N -0.043 121.200 121.223 0.033 0.000 2.179 216 L HA -0.099 4.239 4.340 -0.004 0.000 0.208 216 L C 1.770 178.633 176.870 -0.011 0.000 1.096 216 L CA 1.183 56.038 54.840 0.026 0.000 0.779 216 L CB -0.241 41.841 42.059 0.039 0.000 0.922 216 L HN 0.229 nan 8.230 nan 0.000 0.443 217 E N -0.791 119.392 120.200 -0.028 0.000 2.481 217 E HA 0.021 4.368 4.350 -0.004 0.000 0.198 217 E C 0.685 177.245 176.600 -0.066 0.000 1.027 217 E CA 0.067 56.446 56.400 -0.036 0.000 0.900 217 E CB 0.588 30.275 29.700 -0.021 0.000 0.993 217 E HN 0.496 nan 8.360 nan 0.000 0.482 218 E N -0.411 119.720 120.200 -0.114 0.000 2.614 218 E HA 0.045 4.392 4.350 -0.004 0.000 0.201 218 E C 1.251 177.695 176.600 -0.259 0.000 0.889 218 E CA 0.048 56.356 56.400 -0.154 0.000 1.564 218 E CB 0.485 30.099 29.700 -0.144 0.000 1.623 218 E HN -0.056 nan 8.360 nan 0.000 0.898 219 Q N -0.023 119.540 119.800 -0.395 0.000 2.282 219 Q HA 0.189 4.526 4.340 -0.004 0.000 0.206 219 Q C 0.955 176.656 176.000 -0.498 0.000 0.878 219 Q CA 0.871 56.231 55.803 -0.739 0.000 0.944 219 Q CB 1.680 29.469 28.738 -1.583 0.000 1.100 219 Q HN 0.407 nan 8.270 nan 0.000 0.509 220 G N 0.029 108.715 108.800 -0.191 0.000 2.138 220 G HA2 -0.039 3.919 3.960 -0.004 0.000 0.193 220 G HA3 -0.039 3.919 3.960 -0.004 0.000 0.193 220 G C 0.548 175.501 174.900 0.089 0.000 0.998 220 G CA 0.110 45.199 45.100 -0.019 0.000 0.668 220 G HN 0.727 nan 8.290 nan 0.000 0.516 221 G N -1.263 107.589 108.800 0.086 0.000 2.741 221 G HA2 0.048 4.005 3.960 -0.004 0.000 0.222 221 G HA3 0.048 4.005 3.960 -0.004 0.000 0.222 221 G C 0.820 175.866 174.900 0.244 0.000 1.364 221 G CA 0.188 45.376 45.100 0.146 0.000 0.866 221 G HN 1.533 nan 8.290 nan 0.000 0.555 222 L N 0.450 121.788 121.223 0.192 0.000 2.021 222 L HA 0.016 4.353 4.340 -0.004 0.000 0.215 222 L C 3.355 180.324 176.870 0.166 0.000 1.074 222 L CA 3.624 58.573 54.840 0.182 0.000 0.760 222 L CB -1.138 41.003 42.059 0.136 0.000 0.889 222 L HN 1.669 nan 8.230 nan 0.000 0.433 223 A N -1.426 121.485 122.820 0.151 0.000 1.948 223 A HA -0.318 4.000 4.320 -0.004 0.000 0.220 223 A C 2.131 179.805 177.584 0.149 0.000 1.177 223 A CA 1.913 54.024 52.037 0.123 0.000 0.636 223 A CB -1.536 17.531 19.000 0.113 0.000 0.815 223 A HN 0.791 nan 8.150 nan 0.000 0.449 224 W N 0.141 121.457 121.300 0.028 0.000 2.363 224 W HA -0.105 4.553 4.660 -0.004 0.000 0.296 224 W C 1.753 178.283 176.519 0.018 0.000 1.212 224 W CA 1.604 58.962 57.345 0.021 0.000 1.260 224 W CB -0.251 29.221 29.460 0.020 0.000 1.131 224 W HN 0.262 nan 8.180 nan 0.000 0.530 225 L N 0.383 121.563 121.223 -0.071 0.000 2.023 225 L HA -0.215 4.122 4.340 -0.004 0.000 0.205 225 L C 2.587 179.312 176.870 -0.241 0.000 1.073 225 L CA 1.833 56.477 54.840 -0.326 0.000 0.745 225 L CB -0.722 41.314 42.059 -0.039 0.000 0.900 225 L HN 0.027 nan 8.230 nan 0.000 0.435 226 Q N -0.463 119.285 119.800 -0.087 0.000 2.234 226 Q HA -0.285 4.052 4.340 -0.004 0.000 0.206 226 Q C 1.887 177.841 176.000 -0.077 0.000 0.980 226 Q CA 1.834 57.603 55.803 -0.057 0.000 0.869 226 Q CB -0.035 28.703 28.738 0.001 0.000 0.912 226 Q HN 0.650 nan 8.270 nan 0.000 0.436 227 Q N -0.382 119.359 119.800 -0.098 0.000 2.436 227 Q HA -0.085 4.252 4.340 -0.004 0.000 0.209 227 Q C 1.355 177.281 176.000 -0.124 0.000 0.965 227 Q CA 0.763 56.517 55.803 -0.083 0.000 0.910 227 Q CB -0.120 28.589 28.738 -0.048 0.000 0.980 227 Q HN 0.164 nan 8.270 nan 0.000 0.491 228 L N 0.751 121.850 121.223 -0.206 0.000 2.275 228 L HA -0.005 4.332 4.340 -0.004 0.000 0.215 228 L C 2.118 178.922 176.870 -0.110 0.000 1.119 228 L CA 1.462 56.181 54.840 -0.202 0.000 0.790 228 L CB -0.628 41.248 42.059 -0.304 0.000 0.919 228 L HN 0.253 nan 8.230 nan 0.000 0.443 229 R N -0.498 119.949 120.500 -0.087 0.000 2.159 229 R HA -0.183 4.154 4.340 -0.004 0.000 0.237 229 R C 1.621 177.901 176.300 -0.034 0.000 1.131 229 R CA 1.160 57.230 56.100 -0.050 0.000 0.982 229 R CB -0.050 30.229 30.300 -0.036 0.000 0.868 229 R HN 0.313 nan 8.270 nan 0.000 0.453 230 E N -0.341 119.838 120.200 -0.035 0.000 2.447 230 E HA 0.094 4.441 4.350 -0.004 0.000 0.195 230 E C -0.082 176.507 176.600 -0.018 0.000 1.028 230 E CA 0.151 56.538 56.400 -0.020 0.000 0.876 230 E CB 0.604 30.295 29.700 -0.015 0.000 0.885 230 E HN 0.045 nan 8.360 nan 0.000 0.500 231 S N 0.420 116.103 115.700 -0.029 0.000 2.632 231 S HA 0.299 4.766 4.470 -0.004 0.000 0.271 231 S C 0.189 174.790 174.600 0.002 0.000 1.260 231 S CA -0.680 57.508 58.200 -0.020 0.000 1.010 231 S CB 1.203 64.378 63.200 -0.041 0.000 0.965 231 S HN 0.279 nan 8.310 nan 0.000 0.534 232 S N 1.410 117.118 115.700 0.014 0.000 2.584 232 S HA 0.072 4.539 4.470 -0.004 0.000 0.270 232 S C 0.901 175.552 174.600 0.084 0.000 1.346 232 S CA -0.344 57.882 58.200 0.043 0.000 1.018 232 S CB -0.074 63.145 63.200 0.030 0.000 0.899 232 S HN 0.722 nan 8.310 nan 0.000 0.542 233 Y N 2.050 122.335 120.300 -0.025 0.000 2.114 233 Y HA -0.162 4.385 4.550 -0.004 0.000 0.282 233 Y C 1.930 177.837 175.900 0.011 0.000 1.165 233 Y CA 2.473 60.564 58.100 -0.015 0.000 1.148 233 Y CB -0.997 37.446 38.460 -0.029 0.000 0.972 233 Y HN 0.819 nan 8.280 nan 0.000 0.504 234 E N 0.454 120.548 120.200 -0.177 0.000 2.038 234 E HA -0.188 4.159 4.350 -0.004 0.000 0.195 234 E C 2.165 178.690 176.600 -0.126 0.000 1.000 234 E CA 1.820 58.066 56.400 -0.256 0.000 0.803 234 E CB -0.329 29.292 29.700 -0.130 0.000 0.750 234 E HN 0.528 nan 8.360 nan 0.000 0.448 235 E N 0.240 120.408 120.200 -0.053 0.000 2.047 235 E HA -0.120 4.227 4.350 -0.004 0.000 0.191 235 E C 2.126 178.711 176.600 -0.026 0.000 0.987 235 E CA 1.130 57.516 56.400 -0.024 0.000 0.799 235 E CB -0.407 29.287 29.700 -0.011 0.000 0.752 235 E HN 0.257 nan 8.360 nan 0.000 0.449 236 A N 1.813 124.618 122.820 -0.026 0.000 1.883 236 A HA -0.247 4.070 4.320 -0.004 0.000 0.217 236 A C 2.161 179.720 177.584 -0.042 0.000 1.186 236 A CA 1.921 53.929 52.037 -0.048 0.000 0.624 236 A CB -0.936 18.060 19.000 -0.007 0.000 0.822 236 A HN 0.340 nan 8.150 nan 0.000 0.444 237 H N -0.144 118.854 119.070 -0.119 0.000 2.387 237 H HA -0.118 4.435 4.556 -0.005 0.000 0.299 237 H C 2.064 177.334 175.328 -0.096 0.000 1.090 237 H CA 2.099 58.068 56.048 -0.132 0.000 1.332 237 H CB -0.010 29.566 29.762 -0.310 0.000 1.386 237 H HN 0.420 nan 8.280 nan 0.000 0.516 238 K N 0.850 121.278 120.400 0.047 0.000 2.025 238 K HA -0.024 4.294 4.320 -0.004 0.000 0.207 238 K C 2.364 178.979 176.600 0.026 0.000 1.049 238 K CA 1.519 57.833 56.287 0.045 0.000 0.933 238 K CB -0.644 31.878 32.500 0.038 0.000 0.714 238 K HN 0.250 nan 8.250 nan 0.000 0.438 239 A N 0.802 123.649 122.820 0.046 0.000 1.883 239 A HA -0.127 4.191 4.320 -0.004 0.000 0.217 239 A C 2.244 179.939 177.584 0.185 0.000 1.186 239 A CA 1.746 53.886 52.037 0.171 0.000 0.624 239 A CB -0.831 18.271 19.000 0.170 0.000 0.822 239 A HN 0.335 nan 8.150 nan 0.000 0.444 240 L N -0.693 120.530 121.223 -0.001 0.000 2.079 240 L HA -0.262 4.076 4.340 -0.004 0.000 0.210 240 L C 2.374 179.218 176.870 -0.043 0.000 1.081 240 L CA 1.155 55.975 54.840 -0.034 0.000 0.752 240 L CB -0.666 41.286 42.059 -0.179 0.000 0.896 240 L HN 0.473 nan 8.230 nan 0.000 0.433 241 C N -0.207 119.030 119.300 -0.105 0.000 2.485 241 C HA -0.036 4.421 4.460 -0.004 0.000 0.283 241 C C 2.573 177.550 174.990 -0.021 0.000 1.478 241 C CA 0.136 59.102 59.018 -0.088 0.000 1.741 241 C CB -1.211 26.474 27.740 -0.091 0.000 1.675 241 C HN 0.441 nan 8.230 nan 0.000 0.573 242 I N 0.329 120.917 120.570 0.030 0.000 2.353 242 I HA -0.062 4.105 4.170 -0.004 0.000 0.248 242 I C 0.975 177.096 176.117 0.007 0.000 1.119 242 I CA 0.757 62.073 61.300 0.026 0.000 1.417 242 I CB -0.211 37.816 38.000 0.046 0.000 1.078 242 I HN 0.213 nan 8.210 nan 0.000 0.421 243 L N 2.429 123.668 121.223 0.027 0.000 2.485 243 L HA 0.112 4.449 4.340 -0.004 0.000 0.275 243 L C -2.181 174.672 176.870 -0.027 0.000 1.207 243 L CA -1.693 53.155 54.840 0.012 0.000 0.855 243 L CB -0.606 41.474 42.059 0.035 0.000 1.114 243 L HN -0.190 nan 8.230 nan 0.000 0.485 244 P HA 0.090 nan 4.420 nan 0.000 0.266 244 P C 0.730 177.907 177.300 -0.204 0.000 1.215 244 P CA 0.569 63.669 63.100 0.000 0.000 0.763 244 P CB 0.921 32.730 31.700 0.182 0.000 0.806 245 G N 1.812 110.221 108.800 -0.651 0.000 2.175 245 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.244 245 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.244 245 G C -0.067 174.602 174.900 -0.386 0.000 0.982 245 G CA -0.249 44.255 45.100 -0.993 0.000 0.641 245 G HN 0.504 nan 8.290 nan 0.000 0.527 246 V N 1.646 121.417 119.914 -0.237 0.000 2.311 246 V HA 0.724 4.841 4.120 -0.004 0.000 0.275 246 V C 1.075 177.095 176.094 -0.125 0.000 1.022 246 V CA 0.128 62.340 62.300 -0.147 0.000 0.830 246 V CB 0.855 32.606 31.823 -0.120 0.000 1.012 246 V HN 0.663 nan 8.190 nan 0.000 0.452 247 G N 2.981 111.725 108.800 -0.094 0.000 2.702 247 G HA2 0.370 4.328 3.960 -0.004 0.000 0.254 247 G HA3 0.370 4.328 3.960 -0.004 0.000 0.254 247 G C 0.965 175.840 174.900 -0.040 0.000 1.380 247 G CA 0.314 45.381 45.100 -0.055 0.000 1.042 247 G HN 0.503 nan 8.290 nan 0.000 0.557 248 T N -0.369 114.209 114.554 0.040 0.000 2.746 248 T HA -0.123 4.225 4.350 -0.004 0.000 0.267 248 T C 2.181 176.978 174.700 0.162 0.000 1.039 248 T CA 1.577 63.779 62.100 0.169 0.000 1.142 248 T CB -0.144 68.831 68.868 0.178 0.000 0.866 248 T HN 0.456 nan 8.240 nan 0.000 0.444 249 K N 0.804 121.250 120.400 0.076 0.000 2.001 249 K HA -0.061 4.256 4.320 -0.004 0.000 0.208 249 K C 2.306 178.888 176.600 -0.031 0.000 1.048 249 K CA 1.059 57.371 56.287 0.041 0.000 0.932 249 K CB -0.380 32.146 32.500 0.044 0.000 0.715 249 K HN 0.138 nan 8.250 nan 0.000 0.437 250 V N 1.686 121.579 119.914 -0.036 0.000 2.332 250 V HA -0.286 3.831 4.120 -0.004 0.000 0.248 250 V C 2.511 178.523 176.094 -0.136 0.000 1.055 250 V CA 2.088 64.346 62.300 -0.071 0.000 1.038 250 V CB -0.789 31.020 31.823 -0.024 0.000 0.651 250 V HN 0.511 nan 8.190 nan 0.000 0.450 251 A N -0.496 122.236 122.820 -0.147 0.000 1.902 251 A HA -0.267 4.050 4.320 -0.004 0.000 0.217 251 A C 2.067 179.603 177.584 -0.080 0.000 1.181 251 A CA 2.035 53.938 52.037 -0.222 0.000 0.623 251 A CB -0.606 18.047 19.000 -0.579 0.000 0.818 251 A HN 0.551 nan 8.150 nan 0.000 0.443 252 D N -0.438 119.993 120.400 0.051 0.000 2.097 252 D HA -0.129 4.508 4.640 -0.004 0.000 0.195 252 D C 2.087 178.322 176.300 -0.108 0.000 0.989 252 D CA 1.450 55.519 54.000 0.116 0.000 0.827 252 D CB -0.513 40.360 40.800 0.121 0.000 0.966 252 D HN 0.429 nan 8.370 nan 0.000 0.456 253 C N 0.671 119.808 119.300 -0.272 0.000 2.401 253 C HA -0.136 4.322 4.460 -0.004 0.000 0.276 253 C C 2.888 177.612 174.990 -0.443 0.000 1.233 253 C CA 0.236 58.926 59.018 -0.547 0.000 1.753 253 C CB -1.003 26.086 27.740 -1.084 0.000 2.029 253 C HN 0.350 nan 8.230 nan 0.000 0.478 254 I N -0.323 120.067 120.570 -0.300 0.000 2.252 254 I HA -0.206 3.962 4.170 -0.004 0.000 0.245 254 I C 2.545 178.588 176.117 -0.123 0.000 1.102 254 I CA 1.299 62.495 61.300 -0.173 0.000 1.385 254 I CB -0.467 37.455 38.000 -0.130 0.000 1.064 254 I HN 0.393 nan 8.210 nan 0.000 0.414 255 C N 0.245 119.499 119.300 -0.078 0.000 2.429 255 C HA -0.154 4.303 4.460 -0.004 0.000 0.277 255 C C 2.736 177.673 174.990 -0.088 0.000 1.262 255 C CA 0.532 59.537 59.018 -0.022 0.000 1.733 255 C CB -0.899 26.930 27.740 0.148 0.000 2.010 255 C HN 0.499 nan 8.230 nan 0.000 0.483 256 L N 0.524 121.663 121.223 -0.140 0.000 2.005 256 L HA -0.025 4.312 4.340 -0.004 0.000 0.207 256 L C 2.221 178.988 176.870 -0.171 0.000 1.072 256 L CA 2.101 56.839 54.840 -0.170 0.000 0.744 256 L CB -0.561 41.367 42.059 -0.219 0.000 0.895 256 L HN 0.277 nan 8.230 nan 0.000 0.433 257 M N -1.612 117.868 119.600 -0.200 0.000 2.556 257 M HA 0.171 4.649 4.480 -0.004 0.000 0.245 257 M C 1.320 177.551 176.300 -0.116 0.000 1.128 257 M CA 0.855 56.045 55.300 -0.184 0.000 1.069 257 M CB 0.108 32.604 32.600 -0.173 0.000 1.469 257 M HN 0.425 nan 8.290 nan 0.000 0.494 258 A N -0.721 122.045 122.820 -0.090 0.000 2.591 258 A HA 0.386 4.703 4.320 -0.004 0.000 0.204 258 A C 1.085 178.638 177.584 -0.052 0.000 1.410 258 A CA -0.219 51.783 52.037 -0.058 0.000 1.065 258 A CB 0.488 19.463 19.000 -0.041 0.000 1.362 258 A HN 0.366 nan 8.150 nan 0.000 0.566 259 L N 0.084 121.273 121.223 -0.058 0.000 3.014 259 L HA 0.240 4.577 4.340 -0.004 0.000 0.263 259 L C -0.609 176.239 176.870 -0.036 0.000 1.207 259 L CA -0.196 54.614 54.840 -0.050 0.000 1.017 259 L CB 0.264 42.287 42.059 -0.059 0.000 1.360 259 L HN 0.166 nan 8.230 nan 0.000 0.560 260 D N 1.049 121.432 120.400 -0.029 0.000 2.723 260 D HA -0.136 4.501 4.640 -0.004 0.000 0.236 260 D C -0.090 176.177 176.300 -0.054 0.000 1.138 260 D CA 0.813 54.803 54.000 -0.015 0.000 0.676 260 D CB -0.611 40.185 40.800 -0.005 0.000 1.069 260 D HN 0.219 nan 8.370 nan 0.000 0.430 261 K N 0.397 120.746 120.400 -0.084 0.000 2.432 261 K HA 0.220 4.537 4.320 -0.004 0.000 0.226 261 K C -1.464 174.999 176.600 -0.228 0.000 1.057 261 K CA -1.623 54.562 56.287 -0.170 0.000 1.034 261 K CB 1.537 33.929 32.500 -0.181 0.000 1.561 261 K HN 0.070 nan 8.250 nan 0.000 0.492 262 P HA -0.202 nan 4.420 nan 0.000 0.222 262 P C 0.884 178.051 177.300 -0.221 0.000 1.147 262 P CA 1.128 64.096 63.100 -0.219 0.000 0.790 262 P CB 0.436 31.609 31.700 -0.878 0.000 0.780 263 Q N -0.084 119.521 119.800 -0.325 0.000 2.472 263 Q HA 0.098 4.435 4.340 -0.004 0.000 0.208 263 Q C 0.706 176.484 176.000 -0.370 0.000 0.958 263 Q CA 0.207 55.855 55.803 -0.258 0.000 0.932 263 Q CB -0.720 27.888 28.738 -0.217 0.000 1.007 263 Q HN 0.053 nan 8.270 nan 0.000 0.508 264 A N 1.357 123.842 122.820 -0.558 0.000 2.492 264 A HA 0.419 4.737 4.320 -0.004 0.000 0.254 264 A C -0.355 177.102 177.584 -0.212 0.000 1.091 264 A CA -0.340 51.353 52.037 -0.574 0.000 0.768 264 A CB 0.568 19.253 19.000 -0.524 0.000 1.028 264 A HN 0.153 nan 8.150 nan 0.000 0.498 265 V N 6.063 125.922 119.914 -0.092 0.000 2.325 265 V HA 0.275 4.393 4.120 -0.004 0.000 0.280 265 V C -2.483 173.599 176.094 -0.020 0.000 1.016 265 V CA -1.438 60.837 62.300 -0.042 0.000 0.818 265 V CB 1.393 33.238 31.823 0.037 0.000 1.019 265 V HN 0.773 nan 8.190 nan 0.000 0.434 266 P HA 0.176 nan 4.420 nan 0.000 0.271 266 P C -0.455 176.836 177.300 -0.014 0.000 1.233 266 P CA 0.067 63.124 63.100 -0.072 0.000 0.764 266 P CB 0.797 32.378 31.700 -0.197 0.000 0.825 267 V N 5.214 125.167 119.914 0.064 0.000 2.318 267 V HA 0.237 4.354 4.120 -0.004 0.000 0.271 267 V C 0.464 176.670 176.094 0.186 0.000 1.030 267 V CA -0.089 62.299 62.300 0.146 0.000 0.844 267 V CB 0.677 32.608 31.823 0.180 0.000 1.015 267 V HN 0.630 nan 8.190 nan 0.000 0.460 268 D N 4.363 124.897 120.400 0.223 0.000 2.689 268 D HA 0.300 4.937 4.640 -0.004 0.000 0.255 268 D C 1.066 177.547 176.300 0.302 0.000 1.113 268 D CA -0.549 53.587 54.000 0.227 0.000 1.115 268 D CB 1.822 42.755 40.800 0.221 0.000 1.334 268 D HN 0.062 nan 8.370 nan 0.000 0.621 269 V N 0.202 120.251 119.914 0.225 0.000 2.343 269 V HA -0.248 3.870 4.120 -0.004 0.000 0.247 269 V C 2.417 178.683 176.094 0.286 0.000 1.051 269 V CA 1.630 64.046 62.300 0.193 0.000 1.036 269 V CB -1.090 30.767 31.823 0.056 0.000 0.654 269 V HN 0.564 nan 8.190 nan 0.000 0.451 270 H N -0.542 118.713 119.070 0.309 0.000 2.289 270 H HA -0.188 4.366 4.556 -0.004 0.000 0.294 270 H C 2.410 177.934 175.328 0.327 0.000 1.095 270 H CA 2.102 58.344 56.048 0.323 0.000 1.256 270 H CB -0.218 29.795 29.762 0.419 0.000 1.359 270 H HN 0.257 nan 8.280 nan 0.000 0.487 271 M N -1.193 118.684 119.600 0.461 0.000 2.213 271 M HA -0.201 4.276 4.480 -0.004 0.000 0.263 271 M C 2.238 178.704 176.300 0.275 0.000 1.062 271 M CA 0.810 56.297 55.300 0.312 0.000 1.105 271 M CB -1.225 31.509 32.600 0.222 0.000 1.385 271 M HN 0.319 nan 8.290 nan 0.000 0.417 272 W N -0.079 121.325 121.300 0.174 0.000 2.381 272 W HA -0.152 4.505 4.660 -0.004 0.000 0.301 272 W C 2.709 179.341 176.519 0.189 0.000 1.205 272 W CA 1.761 59.186 57.345 0.132 0.000 1.285 272 W CB -0.800 28.727 29.460 0.111 0.000 1.133 272 W HN 0.416 nan 8.180 nan 0.000 0.521 273 H N -0.552 118.704 119.070 0.310 0.000 2.389 273 H HA -0.148 4.405 4.556 -0.004 0.000 0.299 273 H C 2.053 177.484 175.328 0.172 0.000 1.081 273 H CA 1.843 58.015 56.048 0.208 0.000 1.345 273 H CB -0.049 29.805 29.762 0.155 0.000 1.393 273 H HN 0.080 nan 8.280 nan 0.000 0.520 274 I N 0.753 121.405 120.570 0.138 0.000 2.142 274 I HA -0.248 3.919 4.170 -0.004 0.000 0.240 274 I C 2.985 179.210 176.117 0.180 0.000 1.078 274 I CA 0.948 62.304 61.300 0.093 0.000 1.343 274 I CB -0.449 37.667 38.000 0.193 0.000 1.046 274 I HN 0.302 nan 8.210 nan 0.000 0.405 275 A N 0.340 123.273 122.820 0.188 0.000 1.892 275 A HA -0.293 4.025 4.320 -0.004 0.000 0.218 275 A C 2.253 179.887 177.584 0.082 0.000 1.188 275 A CA 1.884 53.977 52.037 0.093 0.000 0.631 275 A CB -0.717 18.048 19.000 -0.392 0.000 0.822 275 A HN 0.508 nan 8.150 nan 0.000 0.447 276 Q N -1.380 118.438 119.800 0.030 0.000 2.046 276 Q HA -0.139 4.198 4.340 -0.004 0.000 0.200 276 Q C 2.466 178.472 176.000 0.010 0.000 0.975 276 Q CA 1.448 57.255 55.803 0.007 0.000 0.836 276 Q CB -0.198 28.580 28.738 0.065 0.000 0.896 276 Q HN 0.696 nan 8.270 nan 0.000 0.428 277 R N 0.583 121.069 120.500 -0.024 0.000 2.062 277 R HA -0.125 4.212 4.340 -0.004 0.000 0.229 277 R C 0.903 177.130 176.300 -0.122 0.000 1.128 277 R CA 1.634 57.687 56.100 -0.080 0.000 0.960 277 R CB 0.208 30.375 30.300 -0.222 0.000 0.855 277 R HN 0.230 nan 8.270 nan 0.000 0.432 278 D N -1.291 118.996 120.400 -0.189 0.000 2.367 278 D HA -0.029 4.608 4.640 -0.004 0.000 0.207 278 D C 0.451 176.344 176.300 -0.678 0.000 1.034 278 D CA 0.731 54.419 54.000 -0.521 0.000 0.861 278 D CB 0.400 40.628 40.800 -0.954 0.000 0.943 278 D HN 0.337 nan 8.370 nan 0.000 0.515 279 Y N -0.056 120.187 120.300 -0.095 0.000 2.563 279 Y HA 0.136 4.683 4.550 -0.005 0.000 0.250 279 Y C 0.699 176.600 175.900 0.002 0.000 1.126 279 Y CA -0.295 57.805 58.100 -0.001 0.000 1.231 279 Y CB 0.580 39.094 38.460 0.089 0.000 1.288 279 Y HN -0.267 nan 8.280 nan 0.000 0.537 280 S N -0.098 115.653 115.700 0.084 0.000 3.587 280 S HA -0.272 4.195 4.470 -0.004 0.000 0.337 280 S C 0.002 174.631 174.600 0.047 0.000 1.119 280 S CA 0.595 58.835 58.200 0.066 0.000 0.976 280 S CB -1.698 61.548 63.200 0.077 0.000 0.922 280 S HN 0.626 nan 8.310 nan 0.000 0.503 281 W N 1.946 123.084 121.300 -0.270 0.000 2.158 281 W HA 0.469 5.126 4.660 -0.004 0.000 0.339 281 W C 0.439 176.596 176.519 -0.604 0.000 1.294 281 W CA 0.812 57.855 57.345 -0.503 0.000 1.231 281 W CB 0.363 29.309 29.460 -0.856 0.000 1.143 281 W HN 0.355 nan 8.180 nan 0.000 0.571 282 H N 3.931 122.107 119.070 -1.490 0.000 2.974 282 H HA 0.315 4.868 4.556 -0.004 0.000 0.366 282 H C -2.278 171.877 175.328 -1.955 0.000 1.155 282 H CA -1.812 53.444 56.048 -1.320 0.000 1.186 282 H CB 1.540 30.924 29.762 -0.630 0.000 1.799 282 H HN 0.109 nan 8.280 nan 0.000 0.541 283 P HA 0.049 nan 4.420 nan 0.000 0.268 283 P C 0.081 177.140 177.300 -0.401 0.000 1.205 283 P CA 0.173 62.834 63.100 -0.731 0.000 0.771 283 P CB 1.143 32.758 31.700 -0.142 0.000 0.858 284 T N 0.045 114.455 114.554 -0.241 0.000 3.348 284 T HA -0.032 4.315 4.350 -0.004 0.000 0.233 284 T C 1.569 176.230 174.700 -0.065 0.000 0.960 284 T CA 1.283 63.293 62.100 -0.149 0.000 1.343 284 T CB -0.871 67.930 68.868 -0.111 0.000 1.068 284 T HN 0.501 nan 8.240 nan 0.000 0.410 285 T N 1.688 116.230 114.554 -0.020 0.000 3.160 285 T HA 0.108 4.455 4.350 -0.004 0.000 0.257 285 T C 0.894 175.604 174.700 0.017 0.000 1.147 285 T CA 0.042 62.144 62.100 0.003 0.000 1.064 285 T CB -0.464 68.415 68.868 0.019 0.000 0.949 285 T HN 0.356 nan 8.240 nan 0.000 0.526 286 S N 0.712 116.429 115.700 0.028 0.000 2.651 286 S HA 0.497 4.964 4.470 -0.004 0.000 0.291 286 S C 0.586 175.206 174.600 0.034 0.000 1.141 286 S CA -1.042 57.188 58.200 0.050 0.000 1.027 286 S CB 1.905 65.169 63.200 0.106 0.000 1.043 286 S HN 0.218 nan 8.310 nan 0.000 0.530 287 Q N 1.827 121.650 119.800 0.039 0.000 1.946 287 Q HA 0.302 4.640 4.340 -0.004 0.000 0.199 287 Q C 1.061 177.083 176.000 0.038 0.000 0.979 287 Q CA 1.054 56.873 55.803 0.028 0.000 0.834 287 Q CB -1.155 27.597 28.738 0.023 0.000 0.899 287 Q HN 0.960 nan 8.270 nan 0.000 0.431 288 A N 1.649 124.501 122.820 0.053 0.000 2.583 288 A HA -0.052 4.265 4.320 -0.004 0.000 0.231 288 A C 0.669 178.309 177.584 0.094 0.000 1.065 288 A CA 0.275 52.348 52.037 0.060 0.000 0.760 288 A CB 0.208 19.241 19.000 0.055 0.000 1.001 288 A HN 0.237 nan 8.150 nan 0.000 0.509 289 K N 1.246 121.696 120.400 0.084 0.000 2.356 289 K HA 0.110 4.428 4.320 -0.004 0.000 0.195 289 K C 1.005 177.728 176.600 0.204 0.000 1.037 289 K CA 1.025 57.386 56.287 0.123 0.000 1.014 289 K CB 0.235 32.785 32.500 0.084 0.000 0.815 289 K HN 0.770 nan 8.250 nan 0.000 0.507 290 G N 1.516 110.368 108.800 0.087 0.000 3.251 290 G HA2 0.410 4.367 3.960 -0.004 0.000 0.248 290 G HA3 0.410 4.367 3.960 -0.004 0.000 0.248 290 G C -2.950 171.688 174.900 -0.436 0.000 1.320 290 G CA -1.333 43.667 45.100 -0.166 0.000 0.982 290 G HN -0.222 nan 8.290 nan 0.000 0.575 291 P HA 0.230 nan 4.420 nan 0.000 0.263 291 P C -0.361 176.793 177.300 -0.244 0.000 1.195 291 P CA 0.380 63.028 63.100 -0.754 0.000 0.762 291 P CB 0.998 32.177 31.700 -0.869 0.000 0.799 292 S N 2.969 118.634 115.700 -0.058 0.000 2.587 292 S HA 0.465 4.932 4.470 -0.004 0.000 0.269 292 S C -2.454 172.182 174.600 0.061 0.000 1.154 292 S CA -1.277 56.923 58.200 0.001 0.000 0.824 292 S CB 1.481 64.695 63.200 0.023 0.000 1.118 292 S HN 0.105 nan 8.310 nan 0.000 0.462 293 P HA -0.186 nan 4.420 nan 0.000 0.216 293 P C 0.943 178.293 177.300 0.083 0.000 1.150 293 P CA 1.671 64.808 63.100 0.062 0.000 0.843 293 P CB -0.036 31.689 31.700 0.042 0.000 0.787 294 Q N -0.221 119.631 119.800 0.087 0.000 2.096 294 Q HA -0.075 4.263 4.340 -0.004 0.000 0.197 294 Q C 2.395 178.489 176.000 0.156 0.000 0.964 294 Q CA 2.216 58.077 55.803 0.098 0.000 0.838 294 Q CB -1.795 26.991 28.738 0.080 0.000 0.906 294 Q HN 0.394 nan 8.270 nan 0.000 0.444 295 T N -0.945 113.743 114.554 0.224 0.000 2.821 295 T HA -0.071 4.276 4.350 -0.004 0.000 0.267 295 T C 1.552 176.494 174.700 0.404 0.000 1.046 295 T CA 1.233 63.566 62.100 0.388 0.000 1.139 295 T CB -0.259 68.957 68.868 0.580 0.000 0.871 295 T HN 0.064 nan 8.240 nan 0.000 0.454 296 N N 1.543 120.449 118.700 0.343 0.000 2.120 296 N HA -0.027 4.710 4.740 -0.004 0.000 0.188 296 N C 1.758 177.355 175.510 0.146 0.000 1.024 296 N CA 1.210 54.442 53.050 0.304 0.000 0.852 296 N CB -0.349 38.279 38.487 0.236 0.000 1.003 296 N HN 0.581 nan 8.380 nan 0.000 0.424 297 K N 1.194 121.662 120.400 0.114 0.000 2.057 297 K HA -0.129 4.189 4.320 -0.004 0.000 0.207 297 K C 1.862 178.490 176.600 0.046 0.000 1.049 297 K CA 1.196 57.517 56.287 0.056 0.000 0.931 297 K CB 0.011 32.534 32.500 0.039 0.000 0.714 297 K HN 0.196 nan 8.250 nan 0.000 0.440 298 E N 0.380 120.633 120.200 0.090 0.000 2.077 298 E HA -0.210 4.138 4.350 -0.004 0.000 0.193 298 E C 2.047 178.646 176.600 -0.002 0.000 0.989 298 E CA 0.896 57.360 56.400 0.106 0.000 0.800 298 E CB -0.046 29.788 29.700 0.224 0.000 0.746 298 E HN 0.228 nan 8.360 nan 0.000 0.452 299 L N 0.694 121.799 121.223 -0.197 0.000 2.046 299 L HA -0.048 4.289 4.340 -0.004 0.000 0.208 299 L C 2.228 178.876 176.870 -0.370 0.000 1.077 299 L CA 2.379 56.796 54.840 -0.706 0.000 0.747 299 L CB -1.044 40.439 42.059 -0.960 0.000 0.896 299 L HN 0.228 nan 8.230 nan 0.000 0.432 300 G N -1.006 107.728 108.800 -0.110 0.000 2.442 300 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.219 300 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.219 300 G C 1.439 176.328 174.900 -0.019 0.000 1.141 300 G CA 1.026 46.131 45.100 0.008 0.000 0.763 300 G HN 0.590 nan 8.290 nan 0.000 0.554 301 N N -0.523 118.157 118.700 -0.034 0.000 2.188 301 N HA -0.083 4.654 4.740 -0.004 0.000 0.184 301 N C 1.876 177.332 175.510 -0.091 0.000 1.018 301 N CA 0.829 53.862 53.050 -0.028 0.000 0.858 301 N CB -0.216 38.277 38.487 0.009 0.000 0.989 301 N HN 0.326 nan 8.380 nan 0.000 0.426 302 F N 1.188 120.945 119.950 -0.321 0.000 2.069 302 F HA -0.147 4.378 4.527 -0.004 0.000 0.298 302 F C 1.613 177.054 175.800 -0.599 0.000 1.113 302 F CA 1.506 59.221 58.000 -0.475 0.000 1.214 302 F CB -0.496 38.036 39.000 -0.779 0.000 0.978 302 F HN -0.031 nan 8.300 nan 0.000 0.474 303 F N -0.021 119.566 119.950 -0.606 0.000 2.234 303 F HA -0.079 4.446 4.527 -0.005 0.000 0.299 303 F C 2.633 178.089 175.800 -0.573 0.000 1.087 303 F CA 0.867 58.322 58.000 -0.907 0.000 1.340 303 F CB -0.392 38.185 39.000 -0.705 0.000 1.031 303 F HN -0.169 nan 8.300 nan 0.000 0.500 304 R N 0.157 120.579 120.500 -0.131 0.000 2.075 304 R HA -0.140 4.197 4.340 -0.004 0.000 0.232 304 R C 2.495 178.740 176.300 -0.091 0.000 1.126 304 R CA 1.646 57.721 56.100 -0.041 0.000 0.963 304 R CB -0.424 29.872 30.300 -0.007 0.000 0.858 304 R HN 0.296 nan 8.270 nan 0.000 0.435 305 S N 0.397 115.982 115.700 -0.191 0.000 2.453 305 S HA -0.105 4.363 4.470 -0.004 0.000 0.231 305 S C 1.886 176.342 174.600 -0.240 0.000 1.005 305 S CA 0.661 58.758 58.200 -0.172 0.000 0.949 305 S CB -0.102 62.998 63.200 -0.167 0.000 0.774 305 S HN 0.236 nan 8.310 nan 0.000 0.510 306 L N 0.017 120.960 121.223 -0.467 0.000 2.068 306 L HA 0.268 4.606 4.340 -0.004 0.000 0.204 306 L C 1.972 178.716 176.870 -0.211 0.000 1.076 306 L CA 1.464 55.991 54.840 -0.521 0.000 0.753 306 L CB -0.644 40.782 42.059 -1.054 0.000 0.910 306 L HN 0.357 nan 8.230 nan 0.000 0.439 307 W N 0.083 121.302 121.300 -0.135 0.000 2.872 307 W HA 0.557 5.214 4.660 -0.004 0.000 0.266 307 W C 1.252 177.868 176.519 0.161 0.000 1.276 307 W CA 0.705 58.013 57.345 -0.062 0.000 1.471 307 W CB -1.179 28.111 29.460 -0.282 0.000 1.071 307 W HN 0.336 nan 8.180 nan 0.000 0.619 308 G N 0.424 109.409 108.800 0.307 0.000 2.548 308 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.208 308 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.208 308 G C -1.861 173.184 174.900 0.241 0.000 1.308 308 G CA -0.375 44.893 45.100 0.281 0.000 0.924 308 G HN -0.164 nan 8.290 nan 0.000 0.540 309 P HA -0.039 nan 4.420 nan 0.000 0.219 309 P C 0.675 178.007 177.300 0.054 0.000 1.144 309 P CA 1.630 64.800 63.100 0.118 0.000 0.806 309 P CB -0.101 31.688 31.700 0.147 0.000 0.771 310 Y N -2.238 118.135 120.300 0.122 0.000 2.720 310 Y HA 0.478 5.025 4.550 -0.005 0.000 0.268 310 Y C 1.897 177.919 175.900 0.203 0.000 1.142 310 Y CA -0.642 57.543 58.100 0.141 0.000 1.193 310 Y CB -0.805 37.714 38.460 0.099 0.000 1.176 310 Y HN -0.120 nan 8.280 nan 0.000 0.542 311 A N 0.262 123.224 122.820 0.237 0.000 1.958 311 A HA -0.244 4.074 4.320 -0.004 0.000 0.221 311 A C 2.575 180.173 177.584 0.023 0.000 1.178 311 A CA 2.236 54.388 52.037 0.192 0.000 0.642 311 A CB -1.136 18.012 19.000 0.247 0.000 0.816 311 A HN 0.580 nan 8.150 nan 0.000 0.453 312 G N -1.756 107.073 108.800 0.049 0.000 2.440 312 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.218 312 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.218 312 G C 1.285 176.170 174.900 -0.026 0.000 1.154 312 G CA 1.090 46.182 45.100 -0.012 0.000 0.767 312 G HN 0.637 nan 8.290 nan 0.000 0.552 313 W N 1.023 122.231 121.300 -0.153 0.000 2.381 313 W HA 0.224 4.882 4.660 -0.004 0.000 0.301 313 W C 2.986 179.163 176.519 -0.570 0.000 1.205 313 W CA 0.946 58.228 57.345 -0.104 0.000 1.285 313 W CB -0.760 28.916 29.460 0.360 0.000 1.133 313 W HN 0.276 nan 8.180 nan 0.000 0.521 314 A N -0.162 121.988 122.820 -1.117 0.000 1.902 314 A HA -0.273 4.044 4.320 -0.004 0.000 0.217 314 A C 2.069 178.923 177.584 -1.215 0.000 1.181 314 A CA 1.883 52.672 52.037 -2.081 0.000 0.623 314 A CB -1.010 15.980 19.000 -3.350 0.000 0.818 314 A HN 0.368 nan 8.150 nan 0.000 0.443 315 Q N -0.060 119.234 119.800 -0.844 0.000 2.096 315 Q HA -0.213 4.124 4.340 -0.004 0.000 0.204 315 Q C 2.191 178.039 176.000 -0.252 0.000 0.982 315 Q CA 2.037 57.589 55.803 -0.419 0.000 0.850 315 Q CB -0.415 28.187 28.738 -0.226 0.000 0.901 315 Q HN 0.574 nan 8.270 nan 0.000 0.422 316 A N 0.191 122.865 122.820 -0.243 0.000 1.940 316 A HA -0.133 4.184 4.320 -0.004 0.000 0.219 316 A C 2.321 179.862 177.584 -0.071 0.000 1.176 316 A CA 1.654 53.618 52.037 -0.122 0.000 0.631 316 A CB -0.724 18.172 19.000 -0.174 0.000 0.814 316 A HN 0.290 nan 8.150 nan 0.000 0.446 317 V N 0.146 119.980 119.914 -0.133 0.000 2.295 317 V HA -0.266 3.851 4.120 -0.004 0.000 0.246 317 V C 2.554 178.520 176.094 -0.213 0.000 1.049 317 V CA 2.037 64.271 62.300 -0.110 0.000 1.024 317 V CB -0.792 30.959 31.823 -0.119 0.000 0.648 317 V HN 0.569 nan 8.190 nan 0.000 0.447 318 L N -1.444 119.652 121.223 -0.213 0.000 2.044 318 L HA -0.097 4.240 4.340 -0.004 0.000 0.205 318 L C 2.416 179.189 176.870 -0.162 0.000 1.075 318 L CA 1.612 56.342 54.840 -0.183 0.000 0.747 318 L CB -0.686 41.360 42.059 -0.021 0.000 0.903 318 L HN 0.335 nan 8.230 nan 0.000 0.435 319 F N 0.698 120.519 119.950 -0.215 0.000 2.120 319 F HA -0.310 4.214 4.527 -0.005 0.000 0.300 319 F C 2.856 178.500 175.800 -0.260 0.000 1.095 319 F CA 1.873 59.738 58.000 -0.224 0.000 1.249 319 F CB -0.258 38.622 39.000 -0.200 0.000 0.995 319 F HN 0.006 nan 8.300 nan 0.000 0.480 320 S N -0.105 115.488 115.700 -0.178 0.000 2.368 320 S HA -0.094 4.373 4.470 -0.004 0.000 0.224 320 S C 2.193 176.581 174.600 -0.355 0.000 1.029 320 S CA 1.028 59.098 58.200 -0.218 0.000 0.988 320 S CB -0.750 62.415 63.200 -0.058 0.000 0.838 320 S HN 0.468 nan 8.310 nan 0.000 0.462 321 A N 0.224 122.724 122.820 -0.533 0.000 2.119 321 A HA 0.024 4.341 4.320 -0.004 0.000 0.217 321 A C 1.747 178.951 177.584 -0.633 0.000 1.153 321 A CA 1.576 52.983 52.037 -1.050 0.000 0.692 321 A CB -0.661 17.384 19.000 -1.592 0.000 0.799 321 A HN 0.645 nan 8.150 nan 0.000 0.458 322 D N -0.260 119.874 120.400 -0.445 0.000 2.183 322 D HA -0.008 4.630 4.640 -0.004 0.000 0.205 322 D C 1.735 177.886 176.300 -0.249 0.000 0.962 322 D CA 0.667 54.495 54.000 -0.286 0.000 0.849 322 D CB -0.135 40.522 40.800 -0.237 0.000 0.978 322 D HN 0.374 nan 8.370 nan 0.000 0.488 323 L N -0.182 120.792 121.223 -0.416 0.000 2.265 323 L HA -0.037 4.300 4.340 -0.004 0.000 0.215 323 L C 1.740 178.552 176.870 -0.097 0.000 1.117 323 L CA 0.526 55.197 54.840 -0.281 0.000 0.782 323 L CB -0.179 41.655 42.059 -0.374 0.000 0.914 323 L HN -0.092 nan 8.230 nan 0.000 0.441 324 R N 0.635 121.079 120.500 -0.094 0.000 2.346 324 R HA 0.012 4.350 4.340 -0.004 0.000 0.199 324 R C 0.984 177.314 176.300 0.050 0.000 1.015 324 R CA 0.376 56.492 56.100 0.028 0.000 1.058 324 R CB -0.942 29.439 30.300 0.135 0.000 0.921 324 R HN 0.443 nan 8.270 nan 0.000 0.475 325 Q N 0.000 119.815 119.800 0.025 0.000 2.315 325 Q HA 0.000 4.337 4.340 -0.004 0.000 0.214 325 Q CA 0.000 55.834 55.803 0.052 0.000 1.022 325 Q CB 0.000 28.772 28.738 0.057 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481