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 1zjd_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQA EIKEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYA DATA SEQUENCE DSQRXPISLP SKGDRNIYTD cWVTGWGYRK LRDKXIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.146 176.117 0.048 0.000 1.063 16 I CA 0.000 61.315 61.300 0.025 0.000 1.566 16 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 17 V N 3.570 123.517 119.914 0.054 0.000 2.483 17 V HA 0.709 4.828 4.120 -0.001 0.000 0.295 17 V C 0.996 177.120 176.094 0.051 0.000 1.035 17 V CA 0.539 62.873 62.300 0.058 0.000 0.896 17 V CB 1.569 33.432 31.823 0.067 0.000 0.986 17 V HN 1.140 nan 8.190 nan 0.000 0.447 18 G N 3.512 112.337 108.800 0.042 0.000 2.176 18 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.252 18 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.252 18 G C 0.406 175.330 174.900 0.040 0.000 1.024 18 G CA 0.296 45.417 45.100 0.034 0.000 0.755 18 G HN 1.329 nan 8.290 nan 0.000 0.507 19 G N -2.001 106.827 108.800 0.046 0.000 2.938 19 G HA2 0.843 4.803 3.960 -0.001 0.000 0.258 19 G HA3 0.843 4.803 3.960 -0.001 0.000 0.258 19 G C -0.328 174.613 174.900 0.069 0.000 1.356 19 G CA 0.405 45.543 45.100 0.064 0.000 1.052 19 G HN 0.965 nan 8.290 nan 0.000 0.550 20 T N -1.633 112.980 114.554 0.098 0.000 2.906 20 T HA 0.602 4.951 4.350 -0.001 0.000 0.295 20 T C 0.095 174.842 174.700 0.078 0.000 1.075 20 T CA 0.251 62.404 62.100 0.088 0.000 1.005 20 T CB 1.124 70.059 68.868 0.112 0.000 1.136 20 T HN 1.172 nan 8.240 nan 0.000 0.498 21 A N 2.747 125.599 122.820 0.054 0.000 2.540 21 A HA 0.511 4.831 4.320 -0.001 0.000 0.239 21 A C 0.636 178.251 177.584 0.052 0.000 1.061 21 A CA 0.126 52.185 52.037 0.037 0.000 0.758 21 A CB -0.274 18.745 19.000 0.032 0.000 0.991 21 A HN 0.781 nan 8.150 nan 0.000 0.502 22 S N -0.282 115.444 115.700 0.043 0.000 2.646 22 S HA 0.516 4.985 4.470 -0.001 0.000 0.276 22 S C 0.345 174.951 174.600 0.010 0.000 1.222 22 S CA -0.143 58.099 58.200 0.071 0.000 1.014 22 S CB 1.356 64.659 63.200 0.173 0.000 0.991 22 S HN 1.381 nan 8.310 nan 0.000 0.533 23 V N 0.846 120.730 119.914 -0.049 0.000 2.716 23 V HA 0.592 4.712 4.120 -0.001 0.000 0.304 23 V C 0.258 176.304 176.094 -0.081 0.000 1.053 23 V CA -1.134 61.127 62.300 -0.066 0.000 0.984 23 V CB 0.923 32.688 31.823 -0.096 0.000 1.021 23 V HN 0.872 nan 8.190 nan 0.000 0.467 24 R N 2.329 122.801 120.500 -0.046 0.000 2.640 24 R HA 0.371 4.711 4.340 -0.001 0.000 0.270 24 R C 1.305 177.556 176.300 -0.082 0.000 1.024 24 R CA 1.216 57.296 56.100 -0.034 0.000 1.085 24 R CB 0.031 30.327 30.300 -0.008 0.000 0.963 24 R HN 1.980 nan 8.270 nan 0.000 0.426 25 G N 2.661 111.412 108.800 -0.082 0.000 2.189 25 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.267 25 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.267 25 G C 0.650 175.399 174.900 -0.251 0.000 0.975 25 G CA 0.734 45.762 45.100 -0.119 0.000 0.644 25 G HN 0.813 nan 8.290 nan 0.000 0.537 26 E N -0.920 119.058 120.200 -0.369 0.000 2.072 26 E HA -0.015 4.335 4.350 -0.001 0.000 0.191 26 E C 0.667 176.591 176.600 -1.128 0.000 0.985 26 E CA 0.919 56.871 56.400 -0.746 0.000 0.801 26 E CB -0.009 29.178 29.700 -0.854 0.000 0.750 26 E HN 0.685 nan 8.360 nan 0.000 0.452 27 W N 0.174 121.107 121.300 -0.612 0.000 2.165 27 W HA 0.348 5.008 4.660 -0.000 0.000 0.288 27 W C -2.154 173.798 176.519 -0.945 0.000 0.900 27 W CA -1.922 54.739 57.345 -1.142 0.000 1.914 27 W CB 1.091 29.911 29.460 -1.067 0.000 2.091 27 W HN 0.109 nan 8.180 nan 0.000 0.399 28 P HA -0.237 nan 4.420 nan 0.000 0.218 28 P C 1.172 178.470 177.300 -0.003 0.000 1.146 28 P CA 2.002 65.021 63.100 -0.135 0.000 0.820 28 P CB -0.040 31.675 31.700 0.025 0.000 0.778 29 W N -0.681 120.645 121.300 0.043 0.000 2.863 29 W HA 0.232 4.892 4.660 -0.001 0.000 0.258 29 W C 0.624 177.192 176.519 0.080 0.000 1.298 29 W CA -0.338 57.031 57.345 0.041 0.000 1.451 29 W CB -1.395 28.071 29.460 0.009 0.000 1.107 29 W HN -0.148 nan 8.180 nan 0.000 0.641 30 Q N 2.968 122.660 119.800 -0.181 0.000 2.297 30 Q HA 0.318 4.658 4.340 -0.001 0.000 0.267 30 Q C -0.161 175.955 176.000 0.194 0.000 1.006 30 Q CA -0.178 55.614 55.803 -0.018 0.000 0.896 30 Q CB 1.096 29.711 28.738 -0.205 0.000 1.186 30 Q HN 0.263 nan 8.270 nan 0.000 0.392 31 V N 0.838 120.921 119.914 0.282 0.000 3.158 31 V HA 0.840 4.960 4.120 -0.001 0.000 0.315 31 V C -0.593 175.751 176.094 0.416 0.000 1.148 31 V CA -0.532 61.964 62.300 0.325 0.000 1.042 31 V CB 2.019 33.979 31.823 0.228 0.000 1.101 31 V HN 0.765 nan 8.190 nan 0.000 0.448 32 T N 2.041 116.765 114.554 0.283 0.000 2.809 32 T HA 0.624 4.974 4.350 -0.001 0.000 0.284 32 T C -0.847 174.028 174.700 0.291 0.000 0.992 32 T CA -0.483 61.760 62.100 0.239 0.000 0.957 32 T CB 0.470 69.221 68.868 -0.195 0.000 0.942 32 T HN 0.737 nan 8.240 nan 0.000 0.439 33 L N 5.739 127.088 121.223 0.209 0.000 2.265 33 L HA 0.497 4.837 4.340 -0.001 0.000 0.288 33 L C -0.099 176.874 176.870 0.172 0.000 1.058 33 L CA -0.825 54.097 54.840 0.137 0.000 0.809 33 L CB 0.590 42.654 42.059 0.008 0.000 1.179 33 L HN 0.656 nan 8.230 nan 0.000 0.429 34 H N 0.631 119.701 119.070 -0.001 0.000 2.533 34 H HA 0.503 5.059 4.556 -0.001 0.000 0.343 34 H C -0.177 175.111 175.328 -0.067 0.000 1.160 34 H CA -0.429 55.607 56.048 -0.020 0.000 1.218 34 H CB 2.144 31.956 29.762 0.083 0.000 1.566 34 H HN 0.419 nan 8.280 nan 0.000 0.522 35 T N 0.288 114.844 114.554 0.003 0.000 2.885 35 T HA 0.387 4.737 4.350 -0.001 0.000 0.285 35 T C -0.469 174.219 174.700 -0.019 0.000 1.019 35 T CA -0.834 61.249 62.100 -0.028 0.000 1.010 35 T CB 0.366 69.202 68.868 -0.053 0.000 1.022 35 T HN 0.694 nan 8.240 nan 0.000 0.466 36 T N 3.298 117.834 114.554 -0.030 0.000 3.281 36 T HA 0.526 4.876 4.350 -0.001 0.000 0.359 36 T C 0.041 174.731 174.700 -0.018 0.000 1.459 36 T CA -0.799 61.287 62.100 -0.024 0.000 1.114 36 T CB -0.713 68.132 68.868 -0.039 0.000 1.162 36 T HN 1.094 nan 8.240 nan 0.000 0.665 37 R N -0.453 119.981 120.500 -0.110 0.000 1.344 37 R HA -0.206 4.133 4.340 -0.001 0.000 0.438 37 R C -1.069 174.882 176.300 -0.582 0.000 1.330 37 R CA -0.472 55.468 56.100 -0.267 0.000 1.237 37 R CB -1.571 28.655 30.300 -0.124 0.000 3.375 37 R HN 0.767 nan 8.270 nan 0.000 0.516 38 H N 1.850 120.436 119.070 -0.806 0.000 3.046 38 H HA 0.211 4.766 4.556 -0.000 0.000 0.303 38 H C 0.870 176.030 175.328 -0.280 0.000 1.002 38 H CA 0.714 56.349 56.048 -0.689 0.000 1.460 38 H CB 0.895 30.421 29.762 -0.393 0.000 1.493 38 H HN 0.482 nan 8.280 nan 0.000 0.559 39 L N 4.155 124.998 121.223 -0.634 0.000 2.349 39 L HA 0.329 4.669 4.340 -0.001 0.000 0.200 39 L C -0.168 176.403 176.870 -0.498 0.000 1.064 39 L CA 0.866 55.459 54.840 -0.411 0.000 0.821 39 L CB 0.379 42.297 42.059 -0.235 0.000 1.027 39 L HN 0.677 nan 8.230 nan 0.000 0.476 40 c N -1.777 116.447 118.600 -0.627 0.000 3.320 40 c HA 0.750 5.319 4.570 -0.001 0.000 0.335 40 c C 0.444 174.473 174.090 -0.102 0.000 1.430 40 c CA -0.617 55.514 56.329 -0.329 0.000 1.271 40 c CB 1.007 43.413 42.510 -0.173 0.000 1.609 40 c HN 0.540 nan 8.230 nan 0.000 0.457 41 G N -0.446 108.433 108.800 0.132 0.000 2.531 41 G HA2 0.787 4.747 3.960 -0.001 0.000 0.313 41 G HA3 0.787 4.747 3.960 -0.001 0.000 0.313 41 G C -0.420 174.578 174.900 0.163 0.000 1.238 41 G CA 0.167 45.436 45.100 0.282 0.000 0.994 41 G HN 1.504 nan 8.290 nan 0.000 0.493 42 G N -1.666 107.248 108.800 0.191 0.000 2.579 42 G HA2 0.509 4.469 3.960 -0.001 0.000 0.292 42 G HA3 0.509 4.469 3.960 -0.001 0.000 0.292 42 G C -1.248 173.763 174.900 0.185 0.000 1.484 42 G CA -0.350 44.840 45.100 0.149 0.000 0.813 42 G HN 0.838 nan 8.290 nan 0.000 0.515 43 S N -0.175 115.634 115.700 0.182 0.000 2.500 43 S HA 0.564 5.034 4.470 -0.001 0.000 0.301 43 S C 0.006 174.729 174.600 0.205 0.000 1.092 43 S CA -0.509 57.839 58.200 0.246 0.000 1.030 43 S CB 1.480 64.830 63.200 0.250 0.000 1.031 43 S HN 0.545 nan 8.310 nan 0.000 0.483 44 I N 3.749 124.460 120.570 0.235 0.000 2.436 44 I HA 0.169 4.338 4.170 -0.001 0.000 0.289 44 I C 1.007 177.217 176.117 0.155 0.000 1.083 44 I CA 0.072 61.482 61.300 0.183 0.000 1.372 44 I CB 0.372 38.481 38.000 0.182 0.000 1.408 44 I HN 0.737 nan 8.210 nan 0.000 0.516 45 I N 2.437 123.098 120.570 0.153 0.000 4.323 45 I HA 0.526 4.695 4.170 -0.001 0.000 0.328 45 I C 0.753 176.960 176.117 0.149 0.000 1.310 45 I CA -0.144 61.215 61.300 0.097 0.000 1.186 45 I CB 0.557 38.594 38.000 0.062 0.000 1.130 45 I HN 0.489 nan 8.210 nan 0.000 0.411 46 G N 1.687 110.654 108.800 0.279 0.000 2.690 46 G HA2 0.212 4.171 3.960 -0.001 0.000 0.291 46 G HA3 0.212 4.171 3.960 -0.001 0.000 0.291 46 G C -0.030 175.093 174.900 0.372 0.000 1.403 46 G CA -0.271 45.069 45.100 0.399 0.000 0.864 46 G HN 0.133 nan 8.290 nan 0.000 0.480 47 N N -0.516 118.368 118.700 0.308 0.000 2.609 47 N HA -0.072 4.668 4.740 -0.001 0.000 0.190 47 N C 0.513 175.947 175.510 -0.126 0.000 1.157 47 N CA 0.802 53.860 53.050 0.013 0.000 0.918 47 N CB 0.389 38.730 38.487 -0.244 0.000 0.978 47 N HN 0.733 nan 8.380 nan 0.000 0.448 52 I N 4.291 124.984 120.570 0.205 0.000 2.362 52 I HA 0.342 4.512 4.170 -0.001 0.000 0.289 52 I C -0.476 175.740 176.117 0.165 0.000 0.994 52 I CA -1.043 60.346 61.300 0.148 0.000 1.158 52 I CB 1.277 39.328 38.000 0.084 0.000 1.315 52 I HN 0.351 nan 8.210 nan 0.000 0.451 53 L N 6.678 127.991 121.223 0.150 0.000 2.276 53 L HA 0.601 4.941 4.340 -0.001 0.000 0.286 53 L C 0.179 177.109 176.870 0.101 0.000 1.061 53 L CA 0.815 55.735 54.840 0.133 0.000 0.807 53 L CB 1.334 43.463 42.059 0.116 0.000 1.177 53 L HN 0.795 nan 8.230 nan 0.000 0.429 54 T N 3.033 117.630 114.554 0.072 0.000 2.618 54 T HA 0.814 5.164 4.350 -0.001 0.000 0.293 54 T C -1.281 173.390 174.700 -0.047 0.000 1.093 54 T CA -0.048 62.064 62.100 0.019 0.000 1.061 54 T CB 1.037 69.912 68.868 0.010 0.000 1.498 54 T HN 0.783 nan 8.240 nan 0.000 0.494 55 A N 0.363 123.107 122.820 -0.126 0.000 2.310 55 A HA 0.752 5.072 4.320 -0.001 0.000 0.299 55 A C 1.377 178.774 177.584 -0.310 0.000 1.147 55 A CA 0.232 52.136 52.037 -0.222 0.000 0.818 55 A CB 0.471 19.287 19.000 -0.306 0.000 1.096 55 A HN 1.146 nan 8.150 nan 0.000 0.495 56 A N 1.103 123.695 122.820 -0.379 0.000 1.898 56 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 56 A C 1.783 179.086 177.584 -0.468 0.000 1.181 56 A CA 1.692 53.412 52.037 -0.528 0.000 0.620 56 A CB -1.000 17.365 19.000 -1.057 0.000 0.819 56 A HN 1.093 nan 8.150 nan 0.000 0.442 57 H N -1.700 117.167 119.070 -0.337 0.000 2.545 57 H HA -0.039 4.517 4.556 -0.000 0.000 0.282 57 H C 0.730 176.030 175.328 -0.046 0.000 1.020 57 H CA 1.112 57.119 56.048 -0.069 0.000 1.243 57 H CB -0.921 28.871 29.762 0.050 0.000 1.377 57 H HN 0.329 nan 8.280 nan 0.000 0.581 58 c N 2.814 121.107 118.600 -0.513 0.000 2.609 58 c HA 0.248 4.817 4.570 -0.001 0.000 0.445 58 c C 0.150 174.154 174.090 -0.143 0.000 1.296 58 c CA 0.102 56.230 56.329 -0.336 0.000 1.491 58 c CB -2.578 39.742 42.510 -0.315 0.000 1.669 58 c HN 0.506 nan 8.230 nan 0.000 0.600 59 V N 0.369 120.291 119.914 0.013 0.000 2.827 59 V HA -0.073 4.047 4.120 -0.001 0.000 0.414 59 V C 0.450 176.553 176.094 0.014 0.000 0.699 59 V CA -0.240 62.063 62.300 0.006 0.000 1.940 59 V CB -0.542 31.279 31.823 -0.003 0.000 2.447 59 V HN 0.594 nan 8.190 nan 0.000 0.482 60 E N 2.031 122.238 120.200 0.011 0.000 2.102 60 E HA 0.152 4.501 4.350 -0.001 0.000 0.190 60 E C 0.905 177.514 176.600 0.014 0.000 0.971 60 E CA 1.075 57.484 56.400 0.015 0.000 0.821 60 E CB 0.529 30.236 29.700 0.012 0.000 0.777 60 E HN 0.702 nan 8.360 nan 0.000 0.460 61 S N -0.136 115.569 115.700 0.008 0.000 2.526 61 S HA 0.320 4.790 4.470 -0.001 0.000 0.293 61 S C -2.300 172.301 174.600 0.002 0.000 1.092 61 S CA -1.627 56.577 58.200 0.007 0.000 0.980 61 S CB 1.776 64.979 63.200 0.005 0.000 1.048 61 S HN -0.061 nan 8.310 nan 0.000 0.483 62 P HA 0.080 nan 4.420 nan 0.000 0.242 62 P C 0.470 177.765 177.300 -0.007 0.000 1.197 62 P CA 0.334 63.433 63.100 -0.003 0.000 0.765 62 P CB 0.055 31.756 31.700 0.002 0.000 0.936 63 K N 0.502 120.899 120.400 -0.005 0.000 2.283 63 K HA -0.016 4.303 4.320 -0.001 0.000 0.202 63 K C 1.966 178.555 176.600 -0.019 0.000 1.048 63 K CA 1.018 57.302 56.287 -0.004 0.000 0.948 63 K CB -0.342 32.159 32.500 0.001 0.000 0.742 63 K HN 0.339 nan 8.250 nan 0.000 0.458 64 I N -1.546 119.009 120.570 -0.025 0.000 3.793 64 I HA 0.112 4.282 4.170 -0.001 0.000 0.315 64 I C 0.067 176.146 176.117 -0.062 0.000 1.275 64 I CA -0.112 61.165 61.300 -0.039 0.000 1.214 64 I CB 0.022 38.006 38.000 -0.027 0.000 1.018 64 I HN -0.113 nan 8.210 nan 0.000 0.439 65 L N 2.327 123.512 121.223 -0.063 0.000 2.357 65 L HA 0.535 4.875 4.340 -0.001 0.000 0.273 65 L C -0.017 176.758 176.870 -0.157 0.000 1.080 65 L CA -0.376 54.418 54.840 -0.076 0.000 0.803 65 L CB 1.214 43.249 42.059 -0.041 0.000 1.174 65 L HN 0.228 nan 8.230 nan 0.000 0.443 66 R N 2.038 122.430 120.500 -0.180 0.000 2.533 66 R HA 0.505 4.845 4.340 -0.001 0.000 0.288 66 R C -1.579 174.593 176.300 -0.214 0.000 1.039 66 R CA -0.674 55.190 56.100 -0.393 0.000 0.909 66 R CB 2.532 32.401 30.300 -0.717 0.000 1.195 66 R HN 0.275 nan 8.270 nan 0.000 0.438 67 V N 4.307 124.122 119.914 -0.165 0.000 2.347 67 V HA 0.347 4.466 4.120 -0.001 0.000 0.280 67 V C -1.006 175.069 176.094 -0.031 0.000 1.021 67 V CA -0.658 61.645 62.300 0.005 0.000 0.847 67 V CB 0.950 32.838 31.823 0.109 0.000 0.990 67 V HN 0.597 nan 8.190 nan 0.000 0.444 68 Y N 3.100 123.472 120.300 0.120 0.000 2.369 68 Y HA 0.486 5.036 4.550 -0.001 0.000 0.337 68 Y C 0.973 176.972 175.900 0.165 0.000 0.961 68 Y CA -0.432 57.736 58.100 0.114 0.000 1.186 68 Y CB 1.672 40.076 38.460 -0.093 0.000 1.139 68 Y HN 0.725 nan 8.280 nan 0.000 0.494 69 S N 0.906 116.835 115.700 0.382 0.000 2.707 69 S HA 0.600 5.070 4.470 -0.001 0.000 0.276 69 S C 0.842 175.597 174.600 0.259 0.000 1.179 69 S CA -0.433 57.952 58.200 0.309 0.000 0.992 69 S CB 1.158 64.557 63.200 0.332 0.000 1.030 69 S HN 1.294 nan 8.310 nan 0.000 0.554 70 G N 0.469 109.393 108.800 0.207 0.000 2.369 70 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.286 70 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.286 70 G C -0.348 174.649 174.900 0.162 0.000 0.938 70 G CA 0.141 45.338 45.100 0.161 0.000 1.271 70 G HN 0.629 nan 8.290 nan 0.000 0.488 71 I N 0.217 120.910 120.570 0.205 0.000 2.647 71 I HA 0.432 4.602 4.170 -0.001 0.000 0.295 71 I C 0.648 176.958 176.117 0.321 0.000 1.078 71 I CA -0.791 60.633 61.300 0.206 0.000 1.048 71 I CB 1.731 39.813 38.000 0.137 0.000 1.239 71 I HN 0.208 nan 8.210 nan 0.000 0.421 72 L N 5.247 126.625 121.223 0.259 0.000 2.663 72 L HA 0.404 4.744 4.340 -0.001 0.000 0.218 72 L C -0.066 177.018 176.870 0.358 0.000 1.043 72 L CA 0.992 55.999 54.840 0.278 0.000 0.876 72 L CB 0.300 42.441 42.059 0.137 0.000 1.263 72 L HN 0.587 nan 8.230 nan 0.000 0.486 73 N N -0.088 118.740 118.700 0.213 0.000 2.407 73 N HA 0.214 4.953 4.740 -0.001 0.000 0.277 73 N C 0.053 175.576 175.510 0.022 0.000 0.995 73 N CA -0.554 52.591 53.050 0.159 0.000 0.903 73 N CB 1.412 39.951 38.487 0.087 0.000 1.218 73 N HN 0.034 nan 8.380 nan 0.000 0.487 74 Q N 1.288 121.053 119.800 -0.059 0.000 2.248 74 Q HA -0.210 4.130 4.340 -0.001 0.000 0.208 74 Q C 1.784 177.707 176.000 -0.128 0.000 0.984 74 Q CA 1.241 56.917 55.803 -0.211 0.000 0.875 74 Q CB -0.301 28.299 28.738 -0.229 0.000 0.910 74 Q HN 0.803 nan 8.270 nan 0.000 0.433 75 A N 1.168 123.953 122.820 -0.058 0.000 2.024 75 A HA -0.216 4.103 4.320 -0.001 0.000 0.220 75 A C 1.846 179.393 177.584 -0.061 0.000 1.164 75 A CA 1.459 53.469 52.037 -0.045 0.000 0.643 75 A CB -0.402 18.590 19.000 -0.013 0.000 0.806 75 A HN 0.459 nan 8.150 nan 0.000 0.451 76 E N -0.220 119.940 120.200 -0.066 0.000 2.333 76 E HA -0.063 4.287 4.350 -0.001 0.000 0.198 76 E C -0.011 176.519 176.600 -0.117 0.000 1.007 76 E CA 0.145 56.506 56.400 -0.065 0.000 0.845 76 E CB -0.173 29.503 29.700 -0.040 0.000 0.766 76 E HN 0.517 nan 8.360 nan 0.000 0.507 77 I N 2.142 122.588 120.570 -0.207 0.000 2.471 77 I HA 0.132 4.301 4.170 -0.001 0.000 0.286 77 I C 0.438 176.457 176.117 -0.163 0.000 1.079 77 I CA 0.476 61.586 61.300 -0.317 0.000 1.398 77 I CB 0.565 38.197 38.000 -0.612 0.000 1.403 77 I HN -0.028 nan 8.210 nan 0.000 0.530 78 K N 4.133 124.479 120.400 -0.090 0.000 2.250 78 K HA 0.362 4.682 4.320 -0.001 0.000 0.261 78 K C 0.634 177.252 176.600 0.030 0.000 1.047 78 K CA -0.793 55.478 56.287 -0.025 0.000 0.884 78 K CB 1.523 34.015 32.500 -0.013 0.000 1.476 78 K HN 0.352 nan 8.250 nan 0.000 0.445 79 E N 0.946 121.168 120.200 0.038 0.000 2.150 79 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 79 E C -0.508 176.139 176.600 0.078 0.000 0.985 79 E CA 1.198 57.639 56.400 0.067 0.000 0.814 79 E CB -0.201 29.525 29.700 0.043 0.000 0.752 79 E HN 0.471 nan 8.360 nan 0.000 0.466 80 D N 1.077 121.505 120.400 0.046 0.000 2.508 80 D HA 0.139 4.778 4.640 -0.001 0.000 0.224 80 D C -0.778 175.540 176.300 0.030 0.000 1.171 80 D CA -0.170 53.845 54.000 0.025 0.000 1.006 80 D CB 0.789 41.592 40.800 0.005 0.000 1.073 80 D HN -0.242 nan 8.370 nan 0.000 0.513 81 S N 1.316 117.020 115.700 0.006 0.000 2.542 81 S HA 0.800 5.269 4.470 -0.001 0.000 0.293 81 S C -0.686 173.795 174.600 -0.199 0.000 1.089 81 S CA -1.004 57.062 58.200 -0.223 0.000 0.961 81 S CB 1.013 64.047 63.200 -0.276 0.000 1.062 81 S HN 0.510 nan 8.310 nan 0.000 0.483 82 F N -1.037 118.646 119.950 -0.445 0.000 2.789 82 F HA 0.842 5.369 4.527 -0.000 0.000 0.319 82 F C -2.068 173.305 175.800 -0.712 0.000 1.168 82 F CA -2.013 55.561 58.000 -0.710 0.000 0.934 82 F CB 0.554 38.849 39.000 -1.175 0.000 1.375 82 F HN 0.393 nan 8.300 nan 0.000 0.480 83 F N 1.174 121.158 119.950 0.058 0.000 2.444 83 F HA 0.698 5.225 4.527 -0.001 0.000 0.342 83 F C 0.788 176.680 175.800 0.154 0.000 1.121 83 F CA -0.916 57.103 58.000 0.031 0.000 0.997 83 F CB 1.764 40.744 39.000 -0.034 0.000 1.130 83 F HN 0.848 nan 8.300 nan 0.000 0.454 84 G N 1.744 110.713 108.800 0.281 0.000 2.476 84 G HA2 0.489 4.449 3.960 -0.001 0.000 0.269 84 G HA3 0.489 4.449 3.960 -0.001 0.000 0.269 84 G C -0.984 173.973 174.900 0.095 0.000 1.195 84 G CA -0.507 44.714 45.100 0.202 0.000 0.843 84 G HN 0.459 nan 8.290 nan 0.000 0.545 85 V N 1.343 121.282 119.914 0.040 0.000 2.439 85 V HA 0.212 4.332 4.120 -0.001 0.000 0.282 85 V C 1.083 177.171 176.094 -0.011 0.000 1.039 85 V CA -0.317 61.984 62.300 0.001 0.000 0.913 85 V CB 1.478 33.298 31.823 -0.005 0.000 0.983 85 V HN 0.969 nan 8.190 nan 0.000 0.460 86 Q N 3.118 122.893 119.800 -0.040 0.000 2.339 86 Q HA 0.181 4.521 4.340 -0.001 0.000 0.205 86 Q C 0.487 176.471 176.000 -0.027 0.000 0.925 86 Q CA 0.701 56.480 55.803 -0.040 0.000 0.898 86 Q CB 0.752 29.447 28.738 -0.071 0.000 1.013 86 Q HN 0.848 nan 8.270 nan 0.000 0.504 87 E N -0.081 120.102 120.200 -0.028 0.000 2.381 87 E HA 0.283 4.632 4.350 -0.001 0.000 0.286 87 E C -1.618 174.998 176.600 0.027 0.000 0.960 87 E CA -0.389 56.014 56.400 0.004 0.000 0.793 87 E CB 1.422 31.130 29.700 0.013 0.000 1.225 87 E HN 0.179 nan 8.360 nan 0.000 0.420 88 I N 5.570 126.167 120.570 0.044 0.000 2.307 88 I HA 0.336 4.505 4.170 -0.001 0.000 0.289 88 I C -0.236 175.939 176.117 0.096 0.000 1.021 88 I CA -0.577 60.759 61.300 0.061 0.000 1.224 88 I CB 0.834 38.860 38.000 0.043 0.000 1.376 88 I HN 0.397 nan 8.210 nan 0.000 0.470 89 I N 7.657 128.309 120.570 0.137 0.000 2.307 89 I HA 0.410 4.580 4.170 -0.001 0.000 0.289 89 I C -0.169 176.123 176.117 0.292 0.000 1.021 89 I CA -0.319 61.093 61.300 0.187 0.000 1.224 89 I CB 0.965 39.052 38.000 0.145 0.000 1.376 89 I HN 0.403 nan 8.210 nan 0.000 0.470 90 I N 4.994 125.729 120.570 0.275 0.000 2.441 90 I HA 0.251 4.420 4.170 -0.001 0.000 0.295 90 I C 0.487 176.807 176.117 0.337 0.000 0.994 90 I CA -0.842 60.608 61.300 0.249 0.000 1.144 90 I CB 1.397 39.469 38.000 0.122 0.000 1.314 90 I HN 0.529 nan 8.210 nan 0.000 0.445 91 H N 5.352 124.452 119.070 0.050 0.000 3.140 91 H HA -0.089 4.467 4.556 -0.001 0.000 0.316 91 H C 0.468 175.849 175.328 0.087 0.000 0.986 91 H CA 0.584 56.551 56.048 -0.135 0.000 1.397 91 H CB 0.816 30.246 29.762 -0.553 0.000 1.377 91 H HN 0.709 nan 8.280 nan 0.000 0.585 92 D N 2.142 122.658 120.400 0.193 0.000 2.384 92 D HA -0.150 4.489 4.640 -0.001 0.000 0.222 92 D C 0.950 177.365 176.300 0.191 0.000 0.976 92 D CA 1.078 55.192 54.000 0.191 0.000 0.915 92 D CB 0.047 40.919 40.800 0.120 0.000 0.896 92 D HN 0.597 nan 8.370 nan 0.000 0.523 93 Q N -1.341 118.661 119.800 0.337 0.000 2.247 93 Q HA 0.047 4.387 4.340 -0.001 0.000 0.211 93 Q C -0.417 175.469 176.000 -0.190 0.000 0.861 93 Q CA -0.492 55.248 55.803 -0.106 0.000 0.949 93 Q CB 0.288 28.690 28.738 -0.561 0.000 1.115 93 Q HN 0.438 nan 8.270 nan 0.000 0.507 94 Y N 1.652 121.922 120.300 -0.051 0.000 2.526 94 Y HA -0.068 4.482 4.550 -0.000 0.000 0.330 94 Y C 0.567 176.445 175.900 -0.035 0.000 1.156 94 Y CA 0.817 58.904 58.100 -0.022 0.000 1.419 94 Y CB 0.470 38.945 38.460 0.025 0.000 1.250 94 Y HN -0.170 nan 8.280 nan 0.000 0.540 95 K N 3.864 123.798 120.400 -0.778 0.000 2.735 95 K HA 0.350 4.670 4.320 -0.001 0.000 0.197 95 K C -1.069 175.037 176.600 -0.822 0.000 1.468 95 K CA 0.083 55.956 56.287 -0.689 0.000 1.109 95 K CB 0.755 33.058 32.500 -0.330 0.000 1.732 95 K HN 0.608 nan 8.250 nan 0.000 0.541 96 M N 0.243 119.505 119.600 -0.564 0.000 2.238 96 M HA 0.345 4.825 4.480 -0.001 0.000 0.278 96 M C 0.030 176.279 176.300 -0.086 0.000 1.040 96 M CA -0.438 54.679 55.300 -0.306 0.000 0.969 96 M CB 2.087 34.555 32.600 -0.220 0.000 1.694 96 M HN 0.144 nan 8.290 nan 0.000 0.472 97 A N 1.980 124.851 122.820 0.086 0.000 1.954 97 A HA -0.227 4.093 4.320 -0.001 0.000 0.222 97 A C 1.721 179.218 177.584 -0.145 0.000 1.199 97 A CA 2.573 54.663 52.037 0.089 0.000 0.657 97 A CB -0.488 18.468 19.000 -0.073 0.000 0.823 97 A HN 0.953 nan 8.150 nan 0.000 0.463 98 E N -0.464 119.453 120.200 -0.472 0.000 2.110 98 E HA -0.096 4.253 4.350 -0.001 0.000 0.193 98 E C 2.231 178.697 176.600 -0.224 0.000 0.988 98 E CA 1.388 57.326 56.400 -0.769 0.000 0.804 98 E CB -0.117 29.142 29.700 -0.735 0.000 0.745 98 E HN 0.599 nan 8.360 nan 0.000 0.458 99 S N -0.723 114.922 115.700 -0.092 0.000 2.461 99 S HA 0.182 4.652 4.470 -0.001 0.000 0.228 99 S C 0.723 175.403 174.600 0.134 0.000 1.005 99 S CA 0.495 58.710 58.200 0.025 0.000 0.942 99 S CB 0.348 63.544 63.200 -0.006 0.000 0.776 99 S HN 0.486 nan 8.310 nan 0.000 0.514 100 G N -0.389 108.508 108.800 0.161 0.000 2.331 100 G HA2 0.014 3.974 3.960 -0.001 0.000 0.479 100 G HA3 0.014 3.974 3.960 -0.001 0.000 0.479 100 G C -0.555 174.511 174.900 0.277 0.000 1.262 100 G CA -0.454 44.759 45.100 0.188 0.000 1.029 100 G HN 0.146 nan 8.290 nan 0.000 0.487 101 Y N -1.164 119.142 120.300 0.010 0.000 4.469 101 Y HA -0.193 4.357 4.550 -0.000 0.000 0.220 101 Y C 1.079 176.858 175.900 -0.202 0.000 1.078 101 Y CA 1.418 59.406 58.100 -0.186 0.000 1.881 101 Y CB -1.241 37.083 38.460 -0.228 0.000 1.608 101 Y HN 0.749 nan 8.280 nan 0.000 0.634 102 D N 1.530 121.911 120.400 -0.033 0.000 2.600 102 D HA 0.375 5.015 4.640 -0.001 0.000 0.226 102 D C -0.091 176.039 176.300 -0.284 0.000 1.119 102 D CA 0.369 54.315 54.000 -0.090 0.000 1.051 102 D CB -0.407 40.462 40.800 0.114 0.000 1.106 102 D HN 0.448 nan 8.370 nan 0.000 0.491 103 I N 0.929 121.250 120.570 -0.415 0.000 2.722 103 I HA 0.686 4.855 4.170 -0.001 0.000 0.295 103 I C -1.733 174.255 176.117 -0.215 0.000 1.161 103 I CA -0.677 60.397 61.300 -0.378 0.000 1.032 103 I CB 1.762 39.360 38.000 -0.670 0.000 1.244 103 I HN 0.256 nan 8.210 nan 0.000 0.421 104 A N 7.087 129.907 122.820 0.000 0.000 2.594 104 A HA 0.766 5.086 4.320 -0.001 0.000 0.295 104 A C -2.110 175.623 177.584 0.248 0.000 1.071 104 A CA -0.519 51.624 52.037 0.176 0.000 0.685 104 A CB 1.751 20.761 19.000 0.017 0.000 1.285 104 A HN 0.636 nan 8.150 nan 0.000 0.405 105 L N 1.606 123.004 121.223 0.293 0.000 2.322 105 L HA 0.552 4.891 4.340 -0.001 0.000 0.281 105 L C -0.924 176.062 176.870 0.193 0.000 1.014 105 L CA -0.509 54.467 54.840 0.227 0.000 0.815 105 L CB 1.661 43.818 42.059 0.163 0.000 1.247 105 L HN 0.620 nan 8.230 nan 0.000 0.421 106 L N 4.181 125.504 121.223 0.167 0.000 2.280 106 L HA 0.423 4.763 4.340 -0.001 0.000 0.287 106 L C -0.160 176.724 176.870 0.023 0.000 1.023 106 L CA -0.498 54.391 54.840 0.082 0.000 0.819 106 L CB 1.628 43.714 42.059 0.045 0.000 1.212 106 L HN 0.514 nan 8.230 nan 0.000 0.420 107 K N 5.343 125.695 120.400 -0.080 0.000 2.264 107 K HA 0.469 4.789 4.320 -0.001 0.000 0.277 107 K C -0.513 175.905 176.600 -0.303 0.000 1.067 107 K CA -0.580 55.467 56.287 -0.400 0.000 0.900 107 K CB 0.655 32.892 32.500 -0.438 0.000 1.124 107 K HN 0.512 nan 8.250 nan 0.000 0.469 108 L N 3.419 124.440 121.223 -0.337 0.000 2.473 108 L HA 0.079 4.419 4.340 -0.001 0.000 0.268 108 L C 1.412 178.181 176.870 -0.167 0.000 1.215 108 L CA -0.112 54.618 54.840 -0.184 0.000 0.823 108 L CB 0.492 42.438 42.059 -0.189 0.000 1.099 108 L HN 0.749 nan 8.230 nan 0.000 0.483 109 E N -0.177 119.990 120.200 -0.054 0.000 2.152 109 E HA -0.078 4.272 4.350 -0.001 0.000 0.192 109 E C 0.362 176.933 176.600 -0.049 0.000 0.983 109 E CA 1.271 57.641 56.400 -0.050 0.000 0.818 109 E CB 0.260 29.953 29.700 -0.011 0.000 0.758 109 E HN 0.842 nan 8.360 nan 0.000 0.467 110 T N -1.859 112.697 114.554 0.004 0.000 2.888 110 T HA 0.394 4.744 4.350 -0.001 0.000 0.288 110 T C 0.131 174.826 174.700 -0.008 0.000 1.063 110 T CA -0.933 61.174 62.100 0.011 0.000 1.010 110 T CB 1.710 70.610 68.868 0.054 0.000 1.214 110 T HN -0.018 nan 8.240 nan 0.000 0.533 111 T N -0.783 113.756 114.554 -0.026 0.000 2.918 111 T HA 0.627 4.977 4.350 -0.001 0.000 0.283 111 T C 0.048 174.726 174.700 -0.036 0.000 1.001 111 T CA -0.758 61.286 62.100 -0.092 0.000 1.041 111 T CB 0.861 69.665 68.868 -0.107 0.000 1.028 111 T HN 0.588 nan 8.240 nan 0.000 0.511 112 V N 2.339 122.145 119.914 -0.180 0.000 2.617 112 V HA 0.351 4.470 4.120 -0.001 0.000 0.298 112 V C 0.334 176.329 176.094 -0.165 0.000 1.048 112 V CA -1.055 61.164 62.300 -0.134 0.000 0.964 112 V CB 1.350 33.026 31.823 -0.245 0.000 1.004 112 V HN 0.875 nan 8.190 nan 0.000 0.466 113 N N 2.609 121.303 118.700 -0.010 0.000 2.527 113 N HA 0.290 5.030 4.740 -0.001 0.000 0.236 113 N C -0.919 174.632 175.510 0.067 0.000 0.999 113 N CA -0.372 52.649 53.050 -0.049 0.000 0.935 113 N CB 0.808 39.307 38.487 0.022 0.000 1.132 113 N HN 0.488 nan 8.380 nan 0.000 0.511 114 Y N 1.260 121.595 120.300 0.058 0.000 2.810 114 Y HA 0.146 4.695 4.550 -0.001 0.000 0.332 114 Y C 1.013 176.951 175.900 0.064 0.000 1.243 114 Y CA -0.573 57.565 58.100 0.065 0.000 1.537 114 Y CB -0.027 38.472 38.460 0.064 0.000 1.265 114 Y HN 0.426 nan 8.280 nan 0.000 0.572 115 A N 2.153 125.116 122.820 0.239 0.000 2.583 115 A HA 0.441 4.761 4.320 -0.001 0.000 0.289 115 A C 0.514 178.166 177.584 0.113 0.000 1.151 115 A CA -0.700 51.424 52.037 0.146 0.000 0.695 115 A CB 0.819 19.891 19.000 0.119 0.000 1.290 115 A HN 0.566 nan 8.150 nan 0.000 0.419 116 D N 0.615 121.061 120.400 0.077 0.000 2.354 116 D HA -0.105 4.534 4.640 -0.001 0.000 0.216 116 D C 1.683 178.004 176.300 0.036 0.000 0.970 116 D CA 1.974 56.004 54.000 0.049 0.000 0.905 116 D CB 0.053 40.871 40.800 0.029 0.000 0.903 116 D HN 0.554 nan 8.370 nan 0.000 0.508 117 S N -0.724 115.011 115.700 0.057 0.000 2.540 117 S HA 0.045 4.515 4.470 -0.001 0.000 0.218 117 S C 0.547 175.196 174.600 0.082 0.000 0.977 117 S CA -0.504 57.727 58.200 0.052 0.000 0.918 117 S CB 0.308 63.547 63.200 0.065 0.000 0.806 117 S HN 0.309 nan 8.310 nan 0.000 0.496 118 Q N 0.181 120.050 119.800 0.114 0.000 2.487 118 Q HA 0.561 4.901 4.340 -0.001 0.000 0.234 118 Q C -1.308 174.793 176.000 0.169 0.000 0.828 118 Q CA -0.784 55.110 55.803 0.151 0.000 0.907 118 Q CB 1.187 30.041 28.738 0.193 0.000 1.462 118 Q HN 0.220 nan 8.270 nan 0.000 0.442 122 I N 0.869 121.353 120.570 -0.143 0.000 2.359 122 I HA 0.359 4.529 4.170 -0.001 0.000 0.294 122 I C 0.261 176.225 176.117 -0.255 0.000 0.987 122 I CA -0.205 60.854 61.300 -0.400 0.000 1.225 122 I CB 1.542 38.956 38.000 -0.977 0.000 1.366 122 I HN 0.392 nan 8.210 nan 0.000 0.466 123 S N 7.075 122.649 115.700 -0.210 0.000 2.568 123 S HA 0.303 4.773 4.470 -0.001 0.000 0.282 123 S C -0.072 174.376 174.600 -0.252 0.000 1.338 123 S CA -0.433 57.657 58.200 -0.182 0.000 1.045 123 S CB 0.520 63.636 63.200 -0.140 0.000 0.873 123 S HN 0.417 nan 8.310 nan 0.000 0.516 124 L N 3.422 124.508 121.223 -0.229 0.000 2.421 124 L HA 0.402 4.741 4.340 -0.001 0.000 0.263 124 L C -2.066 174.605 176.870 -0.331 0.000 1.122 124 L CA -2.095 52.624 54.840 -0.203 0.000 0.804 124 L CB 0.222 42.215 42.059 -0.110 0.000 1.150 124 L HN 0.381 nan 8.230 nan 0.000 0.457 125 P HA 0.168 nan 4.420 nan 0.000 0.274 125 P C -1.146 176.119 177.300 -0.059 0.000 1.256 125 P CA -0.425 62.606 63.100 -0.115 0.000 0.795 125 P CB 1.072 32.825 31.700 0.089 0.000 1.038 126 S N -0.189 115.518 115.700 0.011 0.000 2.541 126 S HA 0.339 4.809 4.470 -0.001 0.000 0.280 126 S C 0.615 175.238 174.600 0.038 0.000 1.112 126 S CA -0.591 57.617 58.200 0.013 0.000 0.925 126 S CB 1.114 64.316 63.200 0.002 0.000 1.067 126 S HN 0.184 nan 8.310 nan 0.000 0.479 127 K N 2.924 123.340 120.400 0.027 0.000 2.439 127 K HA 0.184 4.504 4.320 -0.001 0.000 0.197 127 K C 1.555 178.166 176.600 0.019 0.000 1.041 127 K CA 1.272 57.575 56.287 0.026 0.000 0.970 127 K CB -0.436 32.077 32.500 0.021 0.000 0.773 127 K HN 0.676 nan 8.250 nan 0.000 0.479 128 G N -0.235 108.576 108.800 0.017 0.000 2.985 128 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.209 128 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.209 128 G C -0.313 174.596 174.900 0.015 0.000 1.165 128 G CA -0.287 44.821 45.100 0.013 0.000 0.776 128 G HN 0.172 nan 8.290 nan 0.000 0.541 129 D N 0.778 121.193 120.400 0.026 0.000 2.339 129 D HA 0.330 4.969 4.640 -0.001 0.000 0.245 129 D C 0.358 176.655 176.300 -0.006 0.000 1.115 129 D CA 0.162 54.177 54.000 0.026 0.000 0.917 129 D CB 0.982 41.819 40.800 0.061 0.000 1.192 129 D HN -0.048 nan 8.370 nan 0.000 0.428 130 R N 1.837 122.324 120.500 -0.020 0.000 2.589 130 R HA 0.347 4.687 4.340 -0.001 0.000 0.293 130 R C 0.004 176.266 176.300 -0.063 0.000 0.963 130 R CA -0.798 55.281 56.100 -0.036 0.000 0.905 130 R CB 0.386 30.669 30.300 -0.027 0.000 1.144 130 R HN 0.458 nan 8.270 nan 0.000 0.459 131 N N 1.469 120.130 118.700 -0.066 0.000 4.079 131 N HA -0.285 4.455 4.740 -0.001 0.000 0.321 131 N C -0.117 175.312 175.510 -0.134 0.000 1.943 131 N CA 1.202 54.202 53.050 -0.084 0.000 3.186 131 N CB 0.117 38.563 38.487 -0.068 0.000 0.239 131 N HN 0.774 nan 8.380 nan 0.000 0.919 132 I N 1.102 121.436 120.570 -0.395 0.000 2.776 132 I HA -0.059 4.110 4.170 -0.001 0.000 0.285 132 I C -1.541 174.438 176.117 -0.230 0.000 1.535 132 I CA -0.497 60.644 61.300 -0.265 0.000 1.303 132 I CB -0.113 37.807 38.000 -0.134 0.000 1.628 132 I HN 0.418 nan 8.210 nan 0.000 0.412 133 Y N 5.984 126.265 120.300 -0.032 0.000 2.436 133 Y HA 0.388 4.938 4.550 -0.001 0.000 0.343 133 Y C 1.612 177.494 175.900 -0.030 0.000 1.008 133 Y CA 0.326 58.409 58.100 -0.029 0.000 1.241 133 Y CB 1.016 39.468 38.460 -0.014 0.000 1.153 133 Y HN 0.532 nan 8.280 nan 0.000 0.521 134 T N -2.950 111.680 114.554 0.127 0.000 3.144 134 T HA 0.141 4.491 4.350 -0.001 0.000 0.290 134 T C 0.006 174.750 174.700 0.072 0.000 0.966 134 T CA -0.220 61.916 62.100 0.060 0.000 0.907 134 T CB 0.116 69.000 68.868 0.027 0.000 1.152 134 T HN 0.435 nan 8.240 nan 0.000 0.532 135 D N 1.365 121.843 120.400 0.131 0.000 2.861 135 D HA 0.330 4.970 4.640 -0.001 0.000 0.357 135 D C -0.647 175.879 176.300 0.376 0.000 1.250 135 D CA -0.311 53.823 54.000 0.224 0.000 0.802 135 D CB 0.005 40.926 40.800 0.200 0.000 1.141 135 D HN 0.352 nan 8.370 nan 0.000 0.489 136 c N 0.818 119.508 118.600 0.151 0.000 2.405 136 c HA 0.611 5.181 4.570 -0.001 0.000 0.365 136 c C -0.274 173.807 174.090 -0.016 0.000 1.233 136 c CA -0.566 55.862 56.329 0.165 0.000 2.230 136 c CB -0.155 42.325 42.510 -0.050 0.000 2.443 136 c HN 0.408 nan 8.230 nan 0.000 0.556 137 W N 0.943 122.290 121.300 0.078 0.000 2.998 137 W HA 0.608 5.268 4.660 -0.000 0.000 0.335 137 W C -0.654 175.709 176.519 -0.259 0.000 1.110 137 W CA -0.581 56.728 57.345 -0.059 0.000 1.230 137 W CB 1.177 30.641 29.460 0.006 0.000 1.405 137 W HN 0.443 nan 8.180 nan 0.000 0.493 138 V N 3.797 123.665 119.914 -0.078 0.000 2.459 138 V HA 0.845 4.965 4.120 -0.001 0.000 0.295 138 V C -0.372 175.573 176.094 -0.248 0.000 1.029 138 V CA -0.299 61.920 62.300 -0.135 0.000 0.874 138 V CB 1.450 33.261 31.823 -0.021 0.000 0.985 138 V HN 0.599 nan 8.190 nan 0.000 0.438 139 T N 2.681 117.021 114.554 -0.357 0.000 2.906 139 T HA 0.988 5.338 4.350 -0.001 0.000 0.295 139 T C -0.176 174.302 174.700 -0.371 0.000 1.075 139 T CA -0.245 61.545 62.100 -0.516 0.000 1.005 139 T CB 1.786 70.072 68.868 -0.971 0.000 1.136 139 T HN 1.699 nan 8.240 nan 0.000 0.498 140 G N -0.362 108.153 108.800 -0.475 0.000 2.321 140 G HA2 0.332 4.291 3.960 -0.001 0.000 0.298 140 G HA3 0.332 4.291 3.960 -0.001 0.000 0.298 140 G C -1.217 173.423 174.900 -0.434 0.000 1.385 140 G CA -0.891 43.987 45.100 -0.370 0.000 0.856 140 G HN 0.697 nan 8.290 nan 0.000 0.584 141 W N 1.362 122.590 121.300 -0.120 0.000 3.194 141 W HA 0.384 5.043 4.660 -0.001 0.000 0.408 141 W C 1.207 177.663 176.519 -0.106 0.000 1.072 141 W CA -0.162 57.074 57.345 -0.181 0.000 1.953 141 W CB 0.688 29.904 29.460 -0.406 0.000 1.091 141 W HN 0.860 nan 8.180 nan 0.000 0.699 142 G N 0.422 109.303 108.800 0.136 0.000 2.590 142 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.276 142 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.276 142 G C -0.585 174.470 174.900 0.258 0.000 1.337 142 G CA -0.218 44.974 45.100 0.154 0.000 1.030 142 G HN -0.064 nan 8.290 nan 0.000 0.534 143 Y N -0.841 119.498 120.300 0.064 0.000 2.357 143 Y HA 0.241 4.790 4.550 -0.000 0.000 0.340 143 Y C 1.909 177.831 175.900 0.036 0.000 1.260 143 Y CA -0.429 57.700 58.100 0.049 0.000 1.425 143 Y CB 0.875 39.364 38.460 0.048 0.000 1.326 143 Y HN 0.402 nan 8.280 nan 0.000 0.580 144 R N 0.647 121.246 120.500 0.165 0.000 2.362 144 R HA 0.147 4.487 4.340 -0.001 0.000 0.227 144 R C -0.693 175.655 176.300 0.079 0.000 0.905 144 R CA 0.056 56.212 56.100 0.093 0.000 1.067 144 R CB 0.255 30.585 30.300 0.049 0.000 1.078 144 R HN 0.589 nan 8.270 nan 0.000 0.516 145 K N -0.695 119.768 120.400 0.105 0.000 2.663 145 K HA 0.096 4.415 4.320 -0.001 0.000 0.267 145 K C -1.268 175.402 176.600 0.118 0.000 1.004 145 K CA -0.948 55.389 56.287 0.084 0.000 0.947 145 K CB 0.449 32.969 32.500 0.035 0.000 1.372 145 K HN -0.197 nan 8.250 nan 0.000 0.411 146 L N 2.704 124.007 121.223 0.135 0.000 2.769 146 L HA -0.086 4.254 4.340 -0.001 0.000 0.293 146 L C 0.137 177.087 176.870 0.132 0.000 1.224 146 L CA 1.559 56.497 54.840 0.163 0.000 0.906 146 L CB -0.531 41.592 42.059 0.107 0.000 1.193 146 L HN 0.771 nan 8.230 nan 0.000 0.488 147 R N 2.005 122.630 120.500 0.208 0.000 3.157 147 R HA -0.163 4.177 4.340 -0.001 0.000 0.259 147 R C -0.536 175.648 176.300 -0.192 0.000 1.018 147 R CA 0.985 57.127 56.100 0.069 0.000 0.678 147 R CB -1.675 28.650 30.300 0.041 0.000 1.225 147 R HN 0.919 nan 8.270 nan 0.000 0.408 148 D N -0.441 119.532 120.400 -0.713 0.000 2.697 148 D HA 0.604 5.244 4.640 -0.001 0.000 0.214 148 D C -0.073 175.372 176.300 -1.426 0.000 1.252 148 D CA 0.180 53.648 54.000 -0.887 0.000 1.090 148 D CB 0.733 41.203 40.800 -0.551 0.000 1.203 148 D HN 0.231 nan 8.370 nan 0.000 0.626 152 Q N 2.939 122.837 119.800 0.163 0.000 2.260 152 Q HA 0.295 4.634 4.340 -0.001 0.000 0.238 152 Q C 0.777 176.905 176.000 0.214 0.000 0.948 152 Q CA -0.202 55.694 55.803 0.155 0.000 0.895 152 Q CB 1.521 30.344 28.738 0.142 0.000 1.218 152 Q HN 0.660 nan 8.270 nan 0.000 0.470 153 N N 0.231 119.029 118.700 0.164 0.000 2.251 153 N HA -0.064 4.675 4.740 -0.001 0.000 0.181 153 N C -0.423 175.264 175.510 0.295 0.000 1.019 153 N CA 0.838 53.982 53.050 0.157 0.000 0.862 153 N CB 0.516 39.052 38.487 0.082 0.000 0.992 153 N HN 0.363 nan 8.380 nan 0.000 0.429 154 T N 1.659 116.354 114.554 0.236 0.000 2.767 154 T HA 0.271 4.621 4.350 -0.001 0.000 0.288 154 T C -0.428 174.283 174.700 0.018 0.000 0.963 154 T CA -0.676 61.538 62.100 0.190 0.000 1.019 154 T CB 1.131 70.053 68.868 0.089 0.000 0.923 154 T HN 0.139 nan 8.240 nan 0.000 0.468 155 L N 4.628 125.755 121.223 -0.162 0.000 2.640 155 L HA 0.015 4.355 4.340 -0.001 0.000 0.280 155 L C 0.167 176.795 176.870 -0.403 0.000 1.229 155 L CA 0.842 55.191 54.840 -0.818 0.000 0.919 155 L CB 0.102 41.725 42.059 -0.726 0.000 1.168 155 L HN 0.516 nan 8.230 nan 0.000 0.496 156 Q N 5.412 124.961 119.800 -0.419 0.000 2.245 156 Q HA 0.454 4.794 4.340 -0.001 0.000 0.256 156 Q C -0.654 175.231 176.000 -0.192 0.000 0.942 156 Q CA -0.531 55.157 55.803 -0.191 0.000 0.896 156 Q CB 1.913 30.581 28.738 -0.117 0.000 1.272 156 Q HN 0.700 nan 8.270 nan 0.000 0.442 157 K N -0.882 119.501 120.400 -0.027 0.000 2.395 157 K HA 0.927 5.246 4.320 -0.001 0.000 0.247 157 K C -1.450 175.261 176.600 0.183 0.000 0.973 157 K CA -1.089 55.227 56.287 0.049 0.000 0.828 157 K CB 2.126 34.793 32.500 0.279 0.000 1.272 157 K HN 0.472 nan 8.250 nan 0.000 0.439 158 A N 1.674 124.619 122.820 0.208 0.000 2.512 158 A HA 0.338 4.658 4.320 -0.001 0.000 0.294 158 A C -1.585 175.877 177.584 -0.202 0.000 1.054 158 A CA -0.872 51.205 52.037 0.068 0.000 0.756 158 A CB 1.494 20.511 19.000 0.028 0.000 1.293 158 A HN 0.746 nan 8.150 nan 0.000 0.395 159 K N 2.550 122.591 120.400 -0.599 0.000 2.297 159 K HA 0.630 4.950 4.320 -0.001 0.000 0.286 159 K C -1.085 175.257 176.600 -0.430 0.000 1.053 159 K CA 0.037 55.707 56.287 -1.028 0.000 0.940 159 K CB 0.250 32.016 32.500 -1.224 0.000 1.019 159 K HN 0.609 nan 8.250 nan 0.000 0.475 160 I N 6.823 127.123 120.570 -0.450 0.000 2.569 160 I HA 0.314 4.484 4.170 -0.001 0.000 0.290 160 I C -2.266 173.587 176.117 -0.440 0.000 1.088 160 I CA -2.493 58.536 61.300 -0.450 0.000 1.047 160 I CB 2.214 40.032 38.000 -0.304 0.000 1.237 160 I HN 0.582 nan 8.210 nan 0.000 0.421 161 P HA 0.229 nan 4.420 nan 0.000 0.280 161 P C -0.838 176.313 177.300 -0.248 0.000 1.244 161 P CA -0.501 62.394 63.100 -0.342 0.000 0.784 161 P CB 1.211 32.700 31.700 -0.352 0.000 0.913 162 L N 3.734 124.869 121.223 -0.147 0.000 2.426 162 L HA 0.168 4.508 4.340 -0.001 0.000 0.271 162 L C 0.704 177.531 176.870 -0.072 0.000 1.169 162 L CA -0.027 54.753 54.840 -0.099 0.000 0.836 162 L CB 0.545 42.586 42.059 -0.031 0.000 1.112 162 L HN 0.268 nan 8.230 nan 0.000 0.465 163 V N -0.270 119.614 119.914 -0.050 0.000 2.555 163 V HA 0.710 4.830 4.120 -0.001 0.000 0.302 163 V C 0.303 176.397 176.094 0.000 0.000 1.038 163 V CA -0.649 61.636 62.300 -0.026 0.000 0.887 163 V CB 1.303 33.114 31.823 -0.020 0.000 0.991 163 V HN 0.915 nan 8.190 nan 0.000 0.434 164 T N 1.296 115.854 114.554 0.008 0.000 2.856 164 T HA 0.019 4.369 4.350 -0.001 0.000 0.329 164 T C 1.007 175.727 174.700 0.033 0.000 1.094 164 T CA 0.939 63.051 62.100 0.020 0.000 1.112 164 T CB -0.113 68.766 68.868 0.018 0.000 1.009 164 T HN 0.815 nan 8.240 nan 0.000 0.550 165 N N 0.255 118.980 118.700 0.042 0.000 2.188 165 N HA -0.137 4.603 4.740 -0.001 0.000 0.184 165 N C 1.967 177.515 175.510 0.063 0.000 1.018 165 N CA 1.167 54.251 53.050 0.056 0.000 0.858 165 N CB -0.052 38.474 38.487 0.065 0.000 0.989 165 N HN 0.842 nan 8.380 nan 0.000 0.426 166 E N 1.521 121.751 120.200 0.050 0.000 2.031 166 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 166 E C 1.770 178.399 176.600 0.048 0.000 0.994 166 E CA 1.065 57.494 56.400 0.048 0.000 0.800 166 E CB 0.008 29.728 29.700 0.034 0.000 0.752 166 E HN 0.268 nan 8.360 nan 0.000 0.447 167 E N -0.190 120.032 120.200 0.038 0.000 2.118 167 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 167 E C 2.132 178.757 176.600 0.043 0.000 0.992 167 E CA 1.214 57.632 56.400 0.031 0.000 0.804 167 E CB -0.161 29.551 29.700 0.019 0.000 0.741 167 E HN 0.358 nan 8.360 nan 0.000 0.458 168 c N 0.585 119.224 118.600 0.065 0.000 2.457 168 c HA -0.066 4.503 4.570 -0.001 0.000 0.278 168 c C 2.732 176.924 174.090 0.171 0.000 1.309 168 c CA 1.160 57.557 56.329 0.114 0.000 1.735 168 c CB -0.717 41.864 42.510 0.120 0.000 1.992 168 c HN 0.494 nan 8.230 nan 0.000 0.493 169 Q N 1.204 121.088 119.800 0.140 0.000 2.234 169 Q HA -0.161 4.179 4.340 -0.001 0.000 0.206 169 Q C 2.043 178.124 176.000 0.135 0.000 0.980 169 Q CA 1.904 57.802 55.803 0.158 0.000 0.869 169 Q CB -0.311 28.495 28.738 0.114 0.000 0.912 169 Q HN 0.677 nan 8.270 nan 0.000 0.436 170 K N -0.850 119.599 120.400 0.083 0.000 2.167 170 K HA 0.016 4.335 4.320 -0.001 0.000 0.203 170 K C 1.874 178.482 176.600 0.013 0.000 1.052 170 K CA 0.681 56.996 56.287 0.046 0.000 0.956 170 K CB 0.159 32.674 32.500 0.026 0.000 0.735 170 K HN 0.061 nan 8.250 nan 0.000 0.451 171 R N -0.006 120.481 120.500 -0.022 0.000 2.153 171 R HA 0.050 4.389 4.340 -0.001 0.000 0.218 171 R C 0.364 176.475 176.300 -0.314 0.000 1.072 171 R CA 0.939 56.928 56.100 -0.186 0.000 0.990 171 R CB -0.250 29.889 30.300 -0.268 0.000 0.889 171 R HN 0.203 nan 8.270 nan 0.000 0.452 172 Y N -0.988 119.385 120.300 0.122 0.000 2.468 172 Y HA 0.376 4.926 4.550 -0.001 0.000 0.342 172 Y C 1.655 177.654 175.900 0.164 0.000 1.021 172 Y CA -0.216 58.008 58.100 0.207 0.000 1.079 172 Y CB 1.704 40.361 38.460 0.328 0.000 1.226 172 Y HN 0.191 nan 8.280 nan 0.000 0.460 173 G N 0.846 109.699 108.800 0.088 0.000 2.763 173 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.241 173 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.241 173 G C -0.002 174.710 174.900 -0.314 0.000 1.015 173 G CA 1.831 46.846 45.100 -0.140 0.000 0.724 173 G HN 0.773 nan 8.290 nan 0.000 0.618 174 H N -1.448 117.709 119.070 0.144 0.000 2.754 174 H HA 0.668 5.224 4.556 -0.000 0.000 0.352 174 H C 0.067 175.470 175.328 0.125 0.000 1.213 174 H CA -0.659 55.441 56.048 0.088 0.000 1.244 174 H CB 1.241 31.034 29.762 0.053 0.000 1.843 174 H HN 0.112 nan 8.280 nan 0.000 0.587 175 K N 2.114 122.656 120.400 0.236 0.000 2.356 175 K HA 0.193 4.513 4.320 -0.001 0.000 0.243 175 K C -0.747 175.968 176.600 0.192 0.000 1.072 175 K CA -0.471 55.921 56.287 0.175 0.000 1.014 175 K CB 0.019 32.590 32.500 0.118 0.000 1.523 175 K HN 0.429 nan 8.250 nan 0.000 0.455 176 I N 5.037 125.730 120.570 0.205 0.000 2.573 176 I HA -0.071 4.099 4.170 -0.001 0.000 0.295 176 I C 1.277 177.473 176.117 0.132 0.000 1.141 176 I CA 0.476 61.877 61.300 0.168 0.000 1.364 176 I CB -1.000 37.093 38.000 0.154 0.000 1.447 176 I HN 0.615 nan 8.210 nan 0.000 0.571 177 T N 3.432 118.058 114.554 0.119 0.000 2.732 177 T HA 0.106 4.456 4.350 -0.001 0.000 0.287 177 T C 1.646 176.402 174.700 0.093 0.000 0.993 177 T CA -0.177 61.996 62.100 0.122 0.000 0.966 177 T CB 0.744 69.674 68.868 0.103 0.000 1.047 177 T HN 0.674 nan 8.240 nan 0.000 0.527 178 H N -0.178 118.898 119.070 0.010 0.000 2.524 178 H HA 0.171 4.726 4.556 -0.001 0.000 0.282 178 H C 1.120 176.429 175.328 -0.030 0.000 1.016 178 H CA 0.732 56.776 56.048 -0.006 0.000 1.270 178 H CB -0.237 29.516 29.762 -0.015 0.000 1.394 178 H HN 0.652 nan 8.280 nan 0.000 0.568 179 K N 0.396 120.431 120.400 -0.608 0.000 2.522 179 K HA 0.223 4.543 4.320 -0.001 0.000 0.194 179 K C 0.131 176.646 176.600 -0.142 0.000 1.026 179 K CA 0.058 56.043 56.287 -0.502 0.000 1.119 179 K CB 0.343 32.456 32.500 -0.645 0.000 0.856 179 K HN 0.278 nan 8.250 nan 0.000 0.513 180 M N 0.326 119.880 119.600 -0.076 0.000 2.727 180 M HA 0.503 4.983 4.480 -0.001 0.000 0.300 180 M C -1.042 175.259 176.300 0.002 0.000 1.246 180 M CA -0.959 54.334 55.300 -0.012 0.000 0.835 180 M CB 2.453 35.053 32.600 -0.001 0.000 1.755 180 M HN -0.087 nan 8.290 nan 0.000 0.473 181 I N 0.222 120.799 120.570 0.013 0.000 2.692 181 I HA 0.517 4.686 4.170 -0.001 0.000 0.293 181 I C -1.645 174.499 176.117 0.045 0.000 1.200 181 I CA -0.428 60.886 61.300 0.024 0.000 1.036 181 I CB 1.539 39.551 38.000 0.020 0.000 1.258 181 I HN 0.786 nan 8.210 nan 0.000 0.421 182 c N 5.377 123.992 118.600 0.025 0.000 2.486 182 c HA 1.017 5.587 4.570 -0.001 0.000 0.348 182 c C 0.038 174.136 174.090 0.013 0.000 1.203 182 c CA -0.392 55.965 56.329 0.047 0.000 1.911 182 c CB 1.062 43.586 42.510 0.022 0.000 2.340 182 c HN 0.852 nan 8.230 nan 0.000 0.511 183 A N 0.624 123.473 122.820 0.048 0.000 2.513 183 A HA 0.694 5.014 4.320 -0.001 0.000 0.296 183 A C -1.666 175.887 177.584 -0.051 0.000 1.052 183 A CA -0.417 51.578 52.037 -0.070 0.000 0.714 183 A CB 0.447 19.311 19.000 -0.225 0.000 1.279 183 A HN 0.732 nan 8.150 nan 0.000 0.397 184 Y N 1.062 121.350 120.300 -0.021 0.000 2.299 184 Y HA 0.417 4.967 4.550 -0.000 0.000 0.326 184 Y C 1.737 177.626 175.900 -0.018 0.000 1.164 184 Y CA -0.154 57.932 58.100 -0.023 0.000 1.234 184 Y CB 1.019 39.463 38.460 -0.027 0.000 1.219 184 Y HN 0.908 nan 8.280 nan 0.000 0.497 185 R N 1.403 121.987 120.500 0.140 0.000 2.117 185 R HA -0.170 4.170 4.340 -0.001 0.000 0.243 185 R C 0.915 177.252 176.300 0.061 0.000 1.143 185 R CA 2.008 58.148 56.100 0.068 0.000 0.968 185 R CB -0.177 30.153 30.300 0.050 0.000 0.863 185 R HN 0.844 nan 8.270 nan 0.000 0.444 186 E N -0.717 119.529 120.200 0.077 0.000 2.489 186 E HA 0.182 4.532 4.350 -0.001 0.000 0.193 186 E C 0.262 176.891 176.600 0.048 0.000 1.057 186 E CA 0.308 56.731 56.400 0.039 0.000 0.866 186 E CB 0.189 29.893 29.700 0.007 0.000 0.916 186 E HN 0.478 nan 8.360 nan 0.000 0.500 187 G N 2.628 111.490 108.800 0.103 0.000 2.778 187 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.686 187 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.686 187 G C -0.701 174.252 174.900 0.088 0.000 1.309 187 G CA -0.231 44.934 45.100 0.107 0.000 0.904 187 G HN 0.171 nan 8.290 nan 0.000 0.593 188 K N 0.302 120.784 120.400 0.137 0.000 6.987 188 K HA -0.029 4.291 4.320 -0.001 0.000 0.613 188 K C -0.038 176.639 176.600 0.128 0.000 2.559 188 K CA 2.008 58.383 56.287 0.146 0.000 1.952 188 K CB -0.035 32.603 32.500 0.230 0.000 1.920 188 K HN 1.295 nan 8.250 nan 0.000 0.278 189 D N -0.682 119.769 120.400 0.085 0.000 2.913 189 D HA 0.518 5.157 4.640 -0.001 0.000 0.293 189 D C -1.844 174.494 176.300 0.064 0.000 1.238 189 D CA 0.183 54.228 54.000 0.075 0.000 0.738 189 D CB 0.730 41.571 40.800 0.068 0.000 1.254 189 D HN 0.522 nan 8.370 nan 0.000 0.429 190 A N -0.014 122.843 122.820 0.061 0.000 2.279 190 A HA 0.718 5.038 4.320 -0.001 0.000 0.303 190 A C -0.063 177.531 177.584 0.016 0.000 1.108 190 A CA -0.253 51.805 52.037 0.035 0.000 0.830 190 A CB 0.825 19.838 19.000 0.022 0.000 1.106 190 A HN 0.663 nan 8.150 nan 0.000 0.493 191 c N 0.426 119.040 118.600 0.024 0.000 3.307 191 c HA 0.613 5.183 4.570 -0.001 0.000 0.350 191 c C -0.794 173.270 174.090 -0.043 0.000 1.549 191 c CA -0.977 55.365 56.329 0.021 0.000 1.396 191 c CB 1.295 43.861 42.510 0.094 0.000 1.970 191 c HN 0.865 nan 8.230 nan 0.000 0.441 192 K N 1.384 121.691 120.400 -0.156 0.000 2.473 192 K HA 0.326 4.645 4.320 -0.001 0.000 0.277 192 K C 0.895 177.296 176.600 -0.332 0.000 1.052 192 K CA 1.108 57.186 56.287 -0.348 0.000 1.114 192 K CB -0.776 31.278 32.500 -0.744 0.000 0.869 192 K HN 1.398 nan 8.250 nan 0.000 0.481 193 G N 2.845 111.583 108.800 -0.103 0.000 2.231 193 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.206 193 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.206 193 G C 0.347 175.407 174.900 0.267 0.000 0.996 193 G CA 0.001 45.167 45.100 0.109 0.000 0.645 193 G HN 0.570 nan 8.290 nan 0.000 0.498 194 D N 0.930 121.407 120.400 0.128 0.000 2.360 194 D HA 0.220 4.860 4.640 -0.001 0.000 0.210 194 D C 1.210 177.567 176.300 0.096 0.000 1.047 194 D CA 0.449 54.526 54.000 0.127 0.000 0.854 194 D CB 0.377 41.211 40.800 0.057 0.000 0.936 194 D HN 0.308 nan 8.370 nan 0.000 0.514 195 S N -0.417 115.327 115.700 0.073 0.000 2.558 195 S HA 0.274 4.744 4.470 -0.001 0.000 0.291 195 S C 1.582 176.189 174.600 0.012 0.000 1.306 195 S CA 0.940 59.173 58.200 0.056 0.000 1.056 195 S CB 0.955 64.220 63.200 0.109 0.000 0.836 195 S HN 0.494 nan 8.310 nan 0.000 0.504 196 G N 2.118 110.915 108.800 -0.004 0.000 2.284 196 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.247 196 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.247 196 G C 0.617 175.557 174.900 0.067 0.000 1.012 196 G CA 0.324 45.422 45.100 -0.002 0.000 0.618 196 G HN 1.139 nan 8.290 nan 0.000 0.521 197 G N -0.363 108.491 108.800 0.092 0.000 2.466 197 G HA2 0.571 4.531 3.960 -0.001 0.000 0.279 197 G HA3 0.571 4.531 3.960 -0.001 0.000 0.279 197 G C 0.325 175.287 174.900 0.104 0.000 1.410 197 G CA 1.439 46.599 45.100 0.099 0.000 1.065 197 G HN 1.646 nan 8.290 nan 0.000 0.547 202 V N 0.936 120.709 119.914 -0.235 0.000 3.088 202 V HA -0.261 3.859 4.120 -0.001 0.000 0.230 202 V C 0.392 176.370 176.094 -0.194 0.000 2.012 202 V CA 1.333 63.544 62.300 -0.148 0.000 1.797 202 V CB 0.295 32.115 31.823 -0.006 0.000 0.893 202 V HN 0.698 nan 8.190 nan 0.000 0.489 203 W N 4.468 125.760 121.300 -0.014 0.000 2.287 203 W HA 0.481 5.141 4.660 -0.001 0.000 0.313 203 W C 0.663 177.198 176.519 0.028 0.000 1.267 203 W CA -0.184 57.122 57.345 -0.065 0.000 1.201 203 W CB 0.393 29.692 29.460 -0.268 0.000 1.196 203 W HN 0.636 nan 8.180 nan 0.000 0.536 210 V N 1.722 121.556 119.914 -0.133 0.000 2.323 210 V HA 0.394 4.514 4.120 -0.001 0.000 0.244 210 V C 1.303 177.349 176.094 -0.081 0.000 1.041 210 V CA 1.686 63.880 62.300 -0.177 0.000 1.025 210 V CB -0.455 31.110 31.823 -0.429 0.000 0.656 210 V HN 0.792 nan 8.190 nan 0.000 0.451 211 G N -1.256 107.493 108.800 -0.086 0.000 2.694 211 G HA2 0.697 4.657 3.960 -0.001 0.000 0.290 211 G HA3 0.697 4.657 3.960 -0.001 0.000 0.290 211 G C -1.543 173.404 174.900 0.078 0.000 1.386 211 G CA -0.680 44.420 45.100 -0.000 0.000 0.872 211 G HN 0.082 nan 8.290 nan 0.000 0.475 212 I N 0.785 121.440 120.570 0.142 0.000 2.406 212 I HA 0.252 4.422 4.170 -0.001 0.000 0.290 212 I C 0.197 176.425 176.117 0.185 0.000 0.999 212 I CA -0.633 60.748 61.300 0.136 0.000 1.124 212 I CB 2.188 40.212 38.000 0.041 0.000 1.289 212 I HN 0.271 nan 8.210 nan 0.000 0.441 213 T N 4.209 118.871 114.554 0.180 0.000 2.792 213 T HA -0.006 4.344 4.350 -0.001 0.000 0.286 213 T C 0.809 175.466 174.700 -0.071 0.000 0.970 213 T CA 0.416 62.486 62.100 -0.051 0.000 1.187 213 T CB 0.715 69.590 68.868 0.012 0.000 0.915 213 T HN 0.747 nan 8.240 nan 0.000 0.529 214 S N 3.441 119.014 115.700 -0.212 0.000 2.998 214 S HA 0.439 4.909 4.470 -0.001 0.000 0.208 214 S C -0.095 174.530 174.600 0.041 0.000 0.876 214 S CA -0.359 57.863 58.200 0.037 0.000 0.836 214 S CB 0.321 63.554 63.200 0.055 0.000 0.817 214 S HN 0.863 nan 8.310 nan 0.000 0.631 215 W N -0.212 120.895 121.300 -0.322 0.000 3.121 215 W HA 0.634 5.294 4.660 -0.000 0.000 0.415 215 W C -0.589 175.745 176.519 -0.307 0.000 1.059 215 W CA -0.402 56.754 57.345 -0.316 0.000 1.185 215 W CB 0.316 29.566 29.460 -0.350 0.000 1.478 215 W HN 0.719 nan 8.180 nan 0.000 0.615 216 G N 0.736 109.648 108.800 0.188 0.000 2.308 216 G HA2 0.175 4.135 3.960 -0.001 0.000 0.288 216 G HA3 0.175 4.135 3.960 -0.001 0.000 0.288 216 G C -1.882 173.188 174.900 0.284 0.000 1.722 216 G CA -1.013 44.119 45.100 0.052 0.000 0.924 216 G HN 0.700 nan 8.290 nan 0.000 0.732 217 E N 1.101 121.567 120.200 0.442 0.000 2.238 217 E HA 0.453 4.803 4.350 -0.001 0.000 0.264 217 E C 1.274 177.996 176.600 0.203 0.000 1.136 217 E CA 1.284 57.897 56.400 0.355 0.000 0.929 217 E CB 0.009 29.979 29.700 0.449 0.000 1.010 217 E HN 2.054 nan 8.360 nan 0.000 0.440 218 G N 3.068 111.956 108.800 0.147 0.000 2.562 218 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.250 218 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.250 218 G C -0.686 174.269 174.900 0.092 0.000 1.269 218 G CA -0.230 44.933 45.100 0.106 0.000 0.919 218 G HN 0.729 nan 8.290 nan 0.000 0.574 219 c N -0.064 118.585 118.600 0.082 0.000 2.620 219 c HA 0.808 5.377 4.570 -0.001 0.000 0.356 219 c C 1.004 175.135 174.090 0.068 0.000 1.082 219 c CA 0.962 57.335 56.329 0.073 0.000 1.293 219 c CB 0.208 42.769 42.510 0.085 0.000 1.836 219 c HN 2.676 nan 8.230 nan 0.000 0.453 220 A N 2.966 125.825 122.820 0.065 0.000 2.887 220 A HA -0.201 4.118 4.320 -0.001 0.000 0.257 220 A C 0.336 177.955 177.584 0.058 0.000 1.372 220 A CA 1.013 53.090 52.037 0.067 0.000 0.879 220 A CB -1.881 17.159 19.000 0.067 0.000 1.082 220 A HN 0.879 nan 8.150 nan 0.000 0.703 221 Q N -0.133 119.699 119.800 0.053 0.000 2.373 221 Q HA 0.327 4.667 4.340 -0.001 0.000 0.255 221 Q C 0.857 176.873 176.000 0.027 0.000 0.980 221 Q CA -0.047 55.779 55.803 0.038 0.000 0.882 221 Q CB 0.633 29.393 28.738 0.038 0.000 1.249 221 Q HN 0.794 nan 8.270 nan 0.000 0.438 222 R N 1.459 121.970 120.500 0.018 0.000 2.590 222 R HA -0.006 4.333 4.340 -0.001 0.000 0.274 222 R C -0.294 175.997 176.300 -0.015 0.000 1.061 222 R CA -0.025 56.082 56.100 0.012 0.000 1.081 222 R CB 0.369 30.675 30.300 0.009 0.000 0.984 222 R HN 0.731 nan 8.270 nan 0.000 0.448 223 E N -0.420 119.767 120.200 -0.021 0.000 3.370 223 E HA -0.212 4.138 4.350 -0.001 0.000 0.291 223 E C -0.648 175.869 176.600 -0.139 0.000 0.916 223 E CA 0.800 57.163 56.400 -0.061 0.000 0.981 223 E CB -0.643 29.023 29.700 -0.056 0.000 1.498 223 E HN 0.521 nan 8.360 nan 0.000 0.452 224 R N -0.011 120.424 120.500 -0.108 0.000 2.494 224 R HA 0.316 4.656 4.340 -0.001 0.000 0.284 224 R C -2.640 173.657 176.300 -0.006 0.000 1.525 224 R CA -2.535 53.468 56.100 -0.162 0.000 1.460 224 R CB 0.609 30.871 30.300 -0.063 0.000 1.134 224 R HN 0.009 nan 8.270 nan 0.000 0.592 225 P HA 0.155 nan 4.420 nan 0.000 0.272 225 P C 0.335 177.693 177.300 0.097 0.000 1.230 225 P CA -0.277 62.872 63.100 0.082 0.000 0.788 225 P CB 0.850 32.595 31.700 0.075 0.000 0.949 226 G N 0.623 109.442 108.800 0.031 0.000 2.432 226 G HA2 0.424 4.384 3.960 -0.001 0.000 0.257 226 G HA3 0.424 4.384 3.960 -0.001 0.000 0.257 226 G C -0.806 173.918 174.900 -0.293 0.000 1.238 226 G CA -0.283 44.730 45.100 -0.146 0.000 0.838 226 G HN 0.346 nan 8.290 nan 0.000 0.547 227 V N 2.335 121.759 119.914 -0.817 0.000 2.417 227 V HA 0.457 4.577 4.120 -0.001 0.000 0.291 227 V C -0.904 174.683 176.094 -0.845 0.000 1.024 227 V CA -0.614 61.153 62.300 -0.888 0.000 0.861 227 V CB 0.764 31.494 31.823 -1.822 0.000 0.985 227 V HN 0.625 nan 8.190 nan 0.000 0.436 228 Y N 0.878 120.984 120.300 -0.324 0.000 2.562 228 Y HA 0.519 5.068 4.550 -0.001 0.000 0.343 228 Y C 0.781 176.607 175.900 -0.122 0.000 1.025 228 Y CA -1.085 56.905 58.100 -0.183 0.000 1.082 228 Y CB 1.559 39.942 38.460 -0.128 0.000 1.264 228 Y HN 0.471 nan 8.280 nan 0.000 0.478 229 T N 1.928 116.524 114.554 0.069 0.000 2.870 229 T HA 0.022 4.371 4.350 -0.001 0.000 0.300 229 T C 0.061 174.807 174.700 0.077 0.000 0.989 229 T CA -0.332 61.783 62.100 0.026 0.000 1.139 229 T CB -0.144 68.672 68.868 -0.087 0.000 0.920 229 T HN 0.389 nan 8.240 nan 0.000 0.537 230 N N 3.730 122.493 118.700 0.106 0.000 2.508 230 N HA 0.070 4.810 4.740 -0.001 0.000 0.253 230 N C 1.207 176.826 175.510 0.182 0.000 1.145 230 N CA -0.248 52.860 53.050 0.097 0.000 0.973 230 N CB 0.131 38.637 38.487 0.031 0.000 1.305 230 N HN 0.322 nan 8.380 nan 0.000 0.506 231 V N 3.534 123.536 119.914 0.146 0.000 2.282 231 V HA -0.254 3.866 4.120 -0.001 0.000 0.249 231 V C 2.299 178.495 176.094 0.171 0.000 1.057 231 V CA 1.740 64.145 62.300 0.176 0.000 1.032 231 V CB -0.663 31.211 31.823 0.085 0.000 0.645 231 V HN 0.571 nan 8.190 nan 0.000 0.447 232 V N 0.061 120.039 119.914 0.105 0.000 2.453 232 V HA -0.251 3.869 4.120 -0.001 0.000 0.252 232 V C 2.458 178.575 176.094 0.037 0.000 1.068 232 V CA 2.168 64.514 62.300 0.077 0.000 1.070 232 V CB -0.442 31.434 31.823 0.088 0.000 0.664 232 V HN 0.605 nan 8.190 nan 0.000 0.461 233 E N -1.118 119.068 120.200 -0.023 0.000 2.482 233 E HA -0.067 4.282 4.350 -0.001 0.000 0.196 233 E C 1.185 177.554 176.600 -0.385 0.000 1.047 233 E CA 0.827 57.085 56.400 -0.236 0.000 0.869 233 E CB -0.015 29.407 29.700 -0.463 0.000 0.836 233 E HN 0.881 nan 8.360 nan 0.000 0.520 234 Y N -1.010 119.310 120.300 0.034 0.000 2.500 234 Y HA 0.005 4.555 4.550 -0.001 0.000 0.246 234 Y C 2.005 178.025 175.900 0.200 0.000 1.146 234 Y CA -0.131 58.048 58.100 0.132 0.000 1.230 234 Y CB 0.109 38.640 38.460 0.119 0.000 1.214 234 Y HN -0.114 nan 8.280 nan 0.000 0.526 235 V N -1.882 118.161 119.914 0.214 0.000 2.317 235 V HA -0.317 3.803 4.120 -0.001 0.000 0.251 235 V C 1.656 177.818 176.094 0.113 0.000 1.065 235 V CA 2.404 64.784 62.300 0.133 0.000 1.049 235 V CB -0.381 31.477 31.823 0.060 0.000 0.651 235 V HN 0.191 nan 8.190 nan 0.000 0.450 236 D N -0.779 119.695 120.400 0.123 0.000 2.117 236 D HA -0.172 4.468 4.640 -0.001 0.000 0.197 236 D C 1.593 177.974 176.300 0.136 0.000 0.987 236 D CA 1.776 55.834 54.000 0.097 0.000 0.829 236 D CB -0.437 40.419 40.800 0.094 0.000 0.961 236 D HN 0.763 nan 8.370 nan 0.000 0.460 237 W N 1.558 122.892 121.300 0.056 0.000 2.354 237 W HA -0.126 4.534 4.660 -0.000 0.000 0.315 237 W C 2.088 178.601 176.519 -0.009 0.000 1.206 237 W CA 1.250 58.626 57.345 0.051 0.000 1.290 237 W CB -0.551 29.018 29.460 0.182 0.000 1.152 237 W HN -0.116 nan 8.180 nan 0.000 0.489 238 I N 0.452 121.048 120.570 0.044 0.000 2.118 238 I HA -0.394 3.776 4.170 -0.001 0.000 0.241 238 I C 2.486 178.373 176.117 -0.384 0.000 1.070 238 I CA 1.824 62.968 61.300 -0.259 0.000 1.327 238 I CB -0.931 37.052 38.000 -0.028 0.000 1.034 238 I HN 0.021 nan 8.210 nan 0.000 0.405 239 L N 0.236 121.324 121.223 -0.225 0.000 2.042 239 L HA -0.248 4.092 4.340 -0.001 0.000 0.210 239 L C 2.633 179.340 176.870 -0.272 0.000 1.076 239 L CA 1.663 56.362 54.840 -0.234 0.000 0.749 239 L CB -0.715 41.269 42.059 -0.126 0.000 0.893 239 L HN 0.344 nan 8.230 nan 0.000 0.432 240 E N 0.371 120.424 120.200 -0.245 0.000 2.051 240 E HA -0.221 4.128 4.350 -0.001 0.000 0.192 240 E C 2.082 178.480 176.600 -0.337 0.000 0.991 240 E CA 1.043 57.304 56.400 -0.232 0.000 0.799 240 E CB 0.198 29.800 29.700 -0.163 0.000 0.748 240 E HN 0.232 nan 8.360 nan 0.000 0.449 241 K N -0.060 120.010 120.400 -0.549 0.000 2.217 241 K HA -0.057 4.263 4.320 -0.001 0.000 0.202 241 K C 2.117 178.362 176.600 -0.592 0.000 1.051 241 K CA 1.215 57.145 56.287 -0.595 0.000 0.952 241 K CB -0.398 31.511 32.500 -0.986 0.000 0.736 241 K HN 0.154 nan 8.250 nan 0.000 0.453 242 T N 0.366 114.449 114.554 -0.786 0.000 3.055 242 T HA -0.064 4.285 4.350 -0.001 0.000 0.265 242 T C 0.752 175.107 174.700 -0.576 0.000 1.111 242 T CA 0.329 61.672 62.100 -1.260 0.000 1.118 242 T CB 0.170 68.254 68.868 -1.308 0.000 0.909 242 T HN 0.204 nan 8.240 nan 0.000 0.501 243 Q N 0.724 120.325 119.800 -0.333 0.000 2.327 243 Q HA 0.567 4.906 4.340 -0.001 0.000 0.254 243 Q C 0.304 176.272 176.000 -0.055 0.000 0.952 243 Q CA -0.501 55.215 55.803 -0.146 0.000 0.884 243 Q CB 1.121 29.779 28.738 -0.133 0.000 1.224 243 Q HN 0.486 nan 8.270 nan 0.000 0.422 244 A N 0.000 122.825 122.820 0.008 0.000 2.254 244 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 244 A CA 0.000 52.059 52.037 0.037 0.000 0.836 244 A CB 0.000 19.023 19.000 0.038 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486