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 3l3t_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcEEN SLPYQVSLNX XSGSHFcGGS LISEQWVVSA AHcYKTRIQV DATA SEQUENCE RLXGEHNIKV LEGNEQFINA AKIIRHPKYN RDTLDNDIML IKLSSPAVIN DATA SEQUENCE ARVSTISLPT XAPPAXAGTE cLISGWGNTL SFGADYPDEL KcLDAPVLTQ DATA SEQUENCE AEcKASYPGK ITNSMFcVFL EGKDScQRDA GGPVVcNGQX XXXLQGVVSW DATA SEQUENCE GHXGcWKNRP GVYTKVYNYV DWIKDTIAAN S 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 0.000 176.095 176.117 -0.037 0.000 1.063 16 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 16 I CB 0.000 37.950 38.000 -0.083 0.000 1.214 17 V N 4.673 124.576 119.914 -0.019 0.000 2.383 17 V HA 0.679 4.796 4.120 -0.006 0.000 0.275 17 V C 1.114 177.211 176.094 0.004 0.000 1.036 17 V CA 0.678 62.969 62.300 -0.015 0.000 0.889 17 V CB 1.057 32.869 31.823 -0.018 0.000 0.985 17 V HN 1.159 nan 8.190 nan 0.000 0.459 18 G N 3.720 112.520 108.800 0.001 0.000 2.132 18 G HA2 -0.129 3.827 3.960 -0.006 0.000 0.234 18 G HA3 -0.129 3.827 3.960 -0.006 0.000 0.234 18 G C 0.426 175.345 174.900 0.032 0.000 0.989 18 G CA 0.043 45.146 45.100 0.005 0.000 0.676 18 G HN 1.235 nan 8.290 nan 0.000 0.522 19 G N -0.681 108.135 108.800 0.027 0.000 2.736 19 G HA2 0.884 4.841 3.960 -0.006 0.000 0.229 19 G HA3 0.884 4.841 3.960 -0.006 0.000 0.229 19 G C -0.333 174.636 174.900 0.115 0.000 1.380 19 G CA -0.334 44.789 45.100 0.039 0.000 1.040 19 G HN 1.305 nan 8.290 nan 0.000 0.568 20 Y N -3.172 117.117 120.300 -0.018 0.000 2.615 20 Y HA 0.699 5.246 4.550 -0.005 0.000 0.341 20 Y C -0.174 175.713 175.900 -0.021 0.000 1.089 20 Y CA -1.456 56.636 58.100 -0.014 0.000 1.049 20 Y CB 0.555 39.011 38.460 -0.006 0.000 1.296 20 Y HN 0.423 nan 8.280 nan 0.000 0.470 21 T N 2.137 116.751 114.554 0.100 0.000 2.851 21 T HA 0.278 4.625 4.350 -0.006 0.000 0.298 21 T C -0.186 174.569 174.700 0.091 0.000 0.977 21 T CA -0.312 61.806 62.100 0.031 0.000 1.126 21 T CB -0.181 68.742 68.868 0.092 0.000 0.916 21 T HN 0.776 nan 8.240 nan 0.000 0.529 22 c N 3.726 122.326 118.600 0.001 0.000 2.652 22 c HA 0.172 4.739 4.570 -0.006 0.000 0.412 22 c C 1.280 175.450 174.090 0.134 0.000 1.294 22 c CA -0.941 55.417 56.329 0.048 0.000 2.127 22 c CB -0.581 41.898 42.510 -0.051 0.000 2.691 22 c HN 0.782 nan 8.230 nan 0.000 0.615 23 E N 1.125 121.377 120.200 0.087 0.000 2.467 23 E HA -0.062 4.285 4.350 -0.006 0.000 0.264 23 E C 0.881 177.436 176.600 -0.076 0.000 1.020 23 E CA 0.240 56.645 56.400 0.008 0.000 0.945 23 E CB 0.613 30.320 29.700 0.013 0.000 0.942 23 E HN 0.669 nan 8.360 nan 0.000 0.449 24 E N 1.957 122.006 120.200 -0.251 0.000 2.077 24 E HA -0.221 4.125 4.350 -0.006 0.000 0.193 24 E C 1.556 178.069 176.600 -0.144 0.000 0.989 24 E CA 0.647 56.781 56.400 -0.445 0.000 0.800 24 E CB -0.018 29.376 29.700 -0.510 0.000 0.746 24 E HN 0.389 nan 8.360 nan 0.000 0.452 25 N N 0.277 118.926 118.700 -0.085 0.000 2.020 25 N HA -0.172 4.564 4.740 -0.006 0.000 0.191 25 N C 1.165 176.660 175.510 -0.025 0.000 1.089 25 N CA 1.760 54.789 53.050 -0.034 0.000 0.879 25 N CB -0.233 38.242 38.487 -0.020 0.000 1.057 25 N HN -0.013 nan 8.380 nan 0.000 0.428 26 S N -1.307 114.384 115.700 -0.015 0.000 4.158 26 S HA -0.261 4.206 4.470 -0.006 0.000 0.535 26 S C 0.048 174.615 174.600 -0.055 0.000 1.843 26 S CA 1.774 59.965 58.200 -0.015 0.000 4.225 26 S CB -1.074 62.117 63.200 -0.015 0.000 0.460 26 S HN 0.379 nan 8.310 nan 0.000 0.454 27 L N 3.389 124.512 121.223 -0.167 0.000 2.599 27 L HA 0.358 4.694 4.340 -0.006 0.000 0.241 27 L C -1.667 174.912 176.870 -0.486 0.000 1.207 27 L CA -1.377 53.175 54.840 -0.481 0.000 0.987 27 L CB 0.835 42.505 42.059 -0.648 0.000 1.318 27 L HN 0.234 nan 8.230 nan 0.000 0.458 28 P HA -0.177 nan 4.420 nan 0.000 0.231 28 P C 0.754 178.050 177.300 -0.006 0.000 1.158 28 P CA 1.110 64.180 63.100 -0.050 0.000 0.763 28 P CB -0.092 31.637 31.700 0.048 0.000 0.805 29 Y N -1.535 118.799 120.300 0.057 0.000 2.478 29 Y HA 0.373 4.919 4.550 -0.006 0.000 0.261 29 Y C 1.193 177.137 175.900 0.073 0.000 1.127 29 Y CA -1.008 57.129 58.100 0.062 0.000 1.288 29 Y CB -1.179 37.312 38.460 0.053 0.000 1.084 29 Y HN -0.163 nan 8.280 nan 0.000 0.530 30 Q N 2.850 122.520 119.800 -0.216 0.000 2.297 30 Q HA 0.414 4.751 4.340 -0.006 0.000 0.267 30 Q C -0.406 175.670 176.000 0.127 0.000 1.006 30 Q CA -0.386 55.388 55.803 -0.049 0.000 0.896 30 Q CB 1.236 29.838 28.738 -0.228 0.000 1.186 30 Q HN 0.359 nan 8.270 nan 0.000 0.392 31 V N 0.910 120.940 119.914 0.195 0.000 3.046 31 V HA 0.860 4.977 4.120 -0.006 0.000 0.316 31 V C -0.744 175.519 176.094 0.282 0.000 1.104 31 V CA -0.628 61.795 62.300 0.205 0.000 1.006 31 V CB 2.031 33.929 31.823 0.124 0.000 1.058 31 V HN 0.753 nan 8.190 nan 0.000 0.440 32 S N 2.413 118.210 115.700 0.161 0.000 2.454 32 S HA 0.719 5.185 4.470 -0.006 0.000 0.306 32 S C -0.721 173.840 174.600 -0.064 0.000 1.100 32 S CA -0.780 57.490 58.200 0.117 0.000 1.087 32 S CB 0.703 63.835 63.200 -0.114 0.000 1.019 32 S HN 0.812 nan 8.310 nan 0.000 0.480 33 L N 4.779 125.840 121.223 -0.269 0.000 2.307 33 L HA 0.596 4.933 4.340 -0.006 0.000 0.282 33 L C 0.527 177.128 176.870 -0.448 0.000 1.051 33 L CA -0.773 53.806 54.840 -0.435 0.000 0.804 33 L CB 1.094 42.712 42.059 -0.735 0.000 1.197 33 L HN 0.677 nan 8.230 nan 0.000 0.431 38 G N 1.953 110.695 108.800 -0.097 0.000 2.480 38 G HA2 0.129 4.085 3.960 -0.006 0.000 0.216 38 G HA3 0.129 4.085 3.960 -0.006 0.000 0.216 38 G C 0.671 175.539 174.900 -0.053 0.000 1.200 38 G CA 1.747 46.801 45.100 -0.077 0.000 0.782 38 G HN 1.340 nan 8.290 nan 0.000 0.554 39 S N -2.261 113.426 115.700 -0.020 0.000 2.851 39 S HA 0.447 4.914 4.470 -0.006 0.000 0.313 39 S C -0.775 173.861 174.600 0.060 0.000 1.163 39 S CA -0.766 57.427 58.200 -0.012 0.000 0.850 39 S CB 1.354 64.537 63.200 -0.027 0.000 1.245 39 S HN 0.436 nan 8.310 nan 0.000 0.558 40 H N 0.788 119.804 119.070 -0.089 0.000 3.046 40 H HA 0.296 4.848 4.556 -0.006 0.000 0.303 40 H C 0.234 175.565 175.328 0.004 0.000 1.002 40 H CA 0.436 56.410 56.048 -0.122 0.000 1.460 40 H CB -0.041 29.571 29.762 -0.250 0.000 1.493 40 H HN 0.609 nan 8.280 nan 0.000 0.559 41 F N 1.271 120.891 119.950 -0.549 0.000 2.817 41 F HA 0.439 4.964 4.527 -0.004 0.000 0.333 41 F C -0.532 175.040 175.800 -0.380 0.000 1.085 41 F CA -0.677 57.103 58.000 -0.366 0.000 1.170 41 F CB 0.010 38.883 39.000 -0.212 0.000 1.066 41 F HN 0.448 nan 8.300 nan 0.000 0.564 42 c N 0.504 118.398 118.600 -1.177 0.000 3.303 42 c HA 0.723 5.290 4.570 -0.006 0.000 0.340 42 c C 0.630 174.417 174.090 -0.506 0.000 1.274 42 c CA -0.552 55.353 56.329 -0.707 0.000 1.234 42 c CB 1.123 43.195 42.510 -0.730 0.000 1.532 42 c HN 0.704 nan 8.230 nan 0.000 0.483 43 G N 0.083 108.815 108.800 -0.113 0.000 2.568 43 G HA2 0.850 4.807 3.960 -0.006 0.000 0.293 43 G HA3 0.850 4.807 3.960 -0.006 0.000 0.293 43 G C -0.196 174.709 174.900 0.009 0.000 1.347 43 G CA 0.162 45.314 45.100 0.087 0.000 1.039 43 G HN 1.567 nan 8.290 nan 0.000 0.523 44 G N -2.119 106.731 108.800 0.084 0.000 2.451 44 G HA2 0.497 4.454 3.960 -0.006 0.000 0.292 44 G HA3 0.497 4.454 3.960 -0.006 0.000 0.292 44 G C -1.436 173.545 174.900 0.136 0.000 1.427 44 G CA -0.279 44.868 45.100 0.077 0.000 0.792 44 G HN 0.885 nan 8.290 nan 0.000 0.498 45 S N -0.602 115.185 115.700 0.145 0.000 2.532 45 S HA 0.519 4.986 4.470 -0.006 0.000 0.299 45 S C -0.742 173.963 174.600 0.175 0.000 1.105 45 S CA -0.502 57.815 58.200 0.194 0.000 1.018 45 S CB 1.666 64.970 63.200 0.173 0.000 1.021 45 S HN 0.742 nan 8.310 nan 0.000 0.483 46 L N 5.136 126.480 121.223 0.201 0.000 2.385 46 L HA 0.409 4.746 4.340 -0.006 0.000 0.281 46 L C 0.629 177.591 176.870 0.152 0.000 1.106 46 L CA 0.289 55.230 54.840 0.169 0.000 0.856 46 L CB -0.038 42.119 42.059 0.163 0.000 1.186 46 L HN 0.812 nan 8.230 nan 0.000 0.453 47 I N 0.877 121.536 120.570 0.147 0.000 4.035 47 I HA 0.368 4.534 4.170 -0.006 0.000 0.321 47 I C 0.395 176.580 176.117 0.115 0.000 1.289 47 I CA 0.213 61.581 61.300 0.114 0.000 1.236 47 I CB 0.111 38.171 38.000 0.100 0.000 1.076 47 I HN 0.582 nan 8.210 nan 0.000 0.418 48 S N -0.661 115.133 115.700 0.157 0.000 2.615 48 S HA 0.324 4.790 4.470 -0.006 0.000 0.269 48 S C 0.359 175.045 174.600 0.145 0.000 1.161 48 S CA -0.652 57.636 58.200 0.147 0.000 0.817 48 S CB 1.479 64.782 63.200 0.171 0.000 1.131 48 S HN 0.214 nan 8.310 nan 0.000 0.467 49 E N 0.173 120.440 120.200 0.113 0.000 2.233 49 E HA -0.314 4.032 4.350 -0.006 0.000 0.210 49 E C 1.353 177.989 176.600 0.060 0.000 1.046 49 E CA 2.198 58.646 56.400 0.081 0.000 0.844 49 E CB -0.104 29.639 29.700 0.072 0.000 0.741 49 E HN 0.657 nan 8.360 nan 0.000 0.465 50 Q N -2.243 117.614 119.800 0.094 0.000 2.157 50 Q HA 0.087 4.424 4.340 -0.006 0.000 0.235 50 Q C -1.057 174.768 176.000 -0.293 0.000 0.803 50 Q CA -0.300 55.461 55.803 -0.070 0.000 0.967 50 Q CB 0.845 29.565 28.738 -0.031 0.000 1.150 50 Q HN 0.070 nan 8.270 nan 0.000 0.482 51 W N -0.203 121.104 121.300 0.012 0.000 2.915 51 W HA 0.613 5.271 4.660 -0.004 0.000 0.337 51 W C -1.002 175.533 176.519 0.026 0.000 1.102 51 W CA -0.655 56.695 57.345 0.009 0.000 1.224 51 W CB 1.549 31.003 29.460 -0.011 0.000 1.416 51 W HN -0.355 nan 8.180 nan 0.000 0.503 52 V N 3.228 123.295 119.914 0.255 0.000 2.656 52 V HA 0.514 4.631 4.120 -0.006 0.000 0.307 52 V C -0.624 175.588 176.094 0.198 0.000 1.051 52 V CA -1.132 61.274 62.300 0.177 0.000 0.893 52 V CB 1.887 33.767 31.823 0.094 0.000 0.999 52 V HN 0.287 nan 8.190 nan 0.000 0.426 53 V N 3.553 123.567 119.914 0.166 0.000 2.481 53 V HA 0.729 4.846 4.120 -0.006 0.000 0.286 53 V C 0.267 176.425 176.094 0.106 0.000 1.042 53 V CA 0.308 62.700 62.300 0.153 0.000 0.928 53 V CB 1.594 33.504 31.823 0.146 0.000 0.986 53 V HN 0.987 nan 8.190 nan 0.000 0.462 54 S N 2.654 118.402 115.700 0.081 0.000 2.973 54 S HA 0.883 5.350 4.470 -0.006 0.000 0.317 54 S C -0.729 173.854 174.600 -0.030 0.000 1.196 54 S CA 0.124 58.334 58.200 0.015 0.000 0.894 54 S CB 1.633 64.820 63.200 -0.020 0.000 1.292 54 S HN 1.079 nan 8.310 nan 0.000 0.614 55 A N 0.362 123.108 122.820 -0.124 0.000 2.312 55 A HA 0.790 5.107 4.320 -0.006 0.000 0.328 55 A C 0.941 178.360 177.584 -0.276 0.000 1.158 55 A CA 0.094 52.000 52.037 -0.219 0.000 0.821 55 A CB 0.773 19.561 19.000 -0.353 0.000 1.170 55 A HN 1.286 nan 8.150 nan 0.000 0.490 56 A N 0.683 123.286 122.820 -0.361 0.000 2.015 56 A HA -0.103 4.214 4.320 -0.006 0.000 0.219 56 A C 1.695 179.008 177.584 -0.452 0.000 1.163 56 A CA 1.651 53.387 52.037 -0.502 0.000 0.646 56 A CB -0.924 17.472 19.000 -1.007 0.000 0.806 56 A HN 1.055 nan 8.150 nan 0.000 0.448 57 H N -2.381 116.495 119.070 -0.324 0.000 2.529 57 H HA -0.008 4.545 4.556 -0.006 0.000 0.277 57 H C 1.197 176.566 175.328 0.068 0.000 0.999 57 H CA 1.220 57.236 56.048 -0.053 0.000 1.256 57 H CB -0.536 29.262 29.762 0.059 0.000 1.402 57 H HN 0.378 nan 8.280 nan 0.000 0.566 58 c N 1.573 120.036 118.600 -0.228 0.000 2.551 58 c HA 0.062 4.628 4.570 -0.006 0.000 0.284 58 c C 0.688 174.894 174.090 0.193 0.000 1.329 58 c CA -0.663 55.681 56.329 0.024 0.000 1.683 58 c CB -2.617 39.830 42.510 -0.106 0.000 1.730 58 c HN 0.510 nan 8.230 nan 0.000 0.591 59 Y N 2.904 123.215 120.300 0.018 0.000 2.632 59 Y HA 0.232 4.778 4.550 -0.005 0.000 0.329 59 Y C 0.478 176.391 175.900 0.022 0.000 1.174 59 Y CA 0.971 59.089 58.100 0.030 0.000 1.469 59 Y CB 0.010 38.474 38.460 0.007 0.000 1.242 59 Y HN 0.264 nan 8.280 nan 0.000 0.540 60 K N 3.175 123.181 120.400 -0.656 0.000 2.444 60 K HA 0.245 4.562 4.320 -0.006 0.000 0.252 60 K C 0.607 176.706 176.600 -0.835 0.000 0.993 60 K CA -0.762 55.145 56.287 -0.633 0.000 0.847 60 K CB 2.096 34.343 32.500 -0.422 0.000 1.340 60 K HN 0.557 nan 8.250 nan 0.000 0.446 61 T N 0.538 114.808 114.554 -0.473 0.000 2.942 61 T HA 0.064 4.410 4.350 -0.006 0.000 0.265 61 T C 0.003 174.582 174.700 -0.202 0.000 1.062 61 T CA 1.202 63.127 62.100 -0.291 0.000 1.139 61 T CB 0.139 68.941 68.868 -0.110 0.000 0.883 61 T HN 0.270 nan 8.240 nan 0.000 0.468 62 R N 0.413 120.800 120.500 -0.187 0.000 2.561 62 R HA 0.660 4.997 4.340 -0.006 0.000 0.297 62 R C -1.319 174.915 176.300 -0.110 0.000 0.969 62 R CA -0.493 55.531 56.100 -0.126 0.000 0.879 62 R CB 2.056 32.298 30.300 -0.096 0.000 1.178 62 R HN 0.211 nan 8.270 nan 0.000 0.445 63 I N 1.815 122.344 120.570 -0.068 0.000 2.656 63 I HA 0.224 4.391 4.170 -0.006 0.000 0.292 63 I C -0.647 175.452 176.117 -0.029 0.000 1.144 63 I CA -0.772 60.523 61.300 -0.008 0.000 1.038 63 I CB 2.654 40.666 38.000 0.022 0.000 1.244 63 I HN 0.420 nan 8.210 nan 0.000 0.420 64 Q N 5.137 124.918 119.800 -0.031 0.000 2.307 64 Q HA 0.533 4.870 4.340 -0.006 0.000 0.262 64 Q C -1.606 174.346 176.000 -0.081 0.000 0.961 64 Q CA -0.622 55.140 55.803 -0.068 0.000 0.882 64 Q CB 2.150 30.821 28.738 -0.112 0.000 1.264 64 Q HN 0.515 nan 8.270 nan 0.000 0.446 65 V N 4.952 124.830 119.914 -0.059 0.000 2.465 65 V HA 0.438 4.555 4.120 -0.006 0.000 0.279 65 V C -0.058 176.024 176.094 -0.020 0.000 1.045 65 V CA -0.384 61.889 62.300 -0.045 0.000 0.938 65 V CB 1.273 33.084 31.823 -0.020 0.000 0.986 65 V HN 0.746 nan 8.190 nan 0.000 0.467 66 R N 4.762 125.249 120.500 -0.022 0.000 2.439 66 R HA 0.695 5.031 4.340 -0.006 0.000 0.310 66 R C -1.482 174.877 176.300 0.097 0.000 0.955 66 R CA -0.689 55.439 56.100 0.047 0.000 0.853 66 R CB 1.634 31.882 30.300 -0.087 0.000 1.171 66 R HN 0.453 nan 8.270 nan 0.000 0.449 70 E N 0.304 120.616 120.200 0.186 0.000 2.354 70 E HA 0.286 4.633 4.350 -0.006 0.000 0.269 70 E C 0.228 177.048 176.600 0.367 0.000 1.036 70 E CA -0.400 56.127 56.400 0.211 0.000 0.876 70 E CB 1.729 31.474 29.700 0.076 0.000 1.009 70 E HN 0.419 nan 8.360 nan 0.000 0.416 71 H N 2.375 121.584 119.070 0.232 0.000 2.258 71 H HA 0.089 4.641 4.556 -0.006 0.000 0.250 71 H C -0.205 175.326 175.328 0.339 0.000 0.908 71 H CA -0.044 56.167 56.048 0.272 0.000 1.096 71 H CB 1.072 30.910 29.762 0.126 0.000 1.422 71 H HN 0.307 nan 8.280 nan 0.000 0.469 72 N N 2.443 121.247 118.700 0.173 0.000 2.546 72 N HA 0.091 4.828 4.740 -0.006 0.000 0.238 72 N C 1.276 176.758 175.510 -0.046 0.000 0.984 72 N CA -0.232 52.855 53.050 0.063 0.000 0.935 72 N CB 0.529 39.085 38.487 0.115 0.000 1.122 72 N HN 0.533 nan 8.380 nan 0.000 0.510 73 I N 0.124 120.541 120.570 -0.255 0.000 2.850 73 I HA -0.044 4.122 4.170 -0.006 0.000 0.266 73 I C 0.983 176.976 176.117 -0.207 0.000 1.257 73 I CA 0.844 61.907 61.300 -0.395 0.000 1.465 73 I CB 0.015 37.513 38.000 -0.836 0.000 1.091 73 I HN 0.075 nan 8.210 nan 0.000 0.467 74 K N 1.178 121.509 120.400 -0.116 0.000 2.353 74 K HA 0.360 4.676 4.320 -0.006 0.000 0.195 74 K C 0.079 176.670 176.600 -0.015 0.000 1.031 74 K CA 0.219 56.469 56.287 -0.061 0.000 1.079 74 K CB 1.223 33.699 32.500 -0.041 0.000 0.857 74 K HN 0.210 nan 8.250 nan 0.000 0.535 75 V N 2.339 122.255 119.914 0.003 0.000 2.487 75 V HA 0.214 4.331 4.120 -0.006 0.000 0.298 75 V C -0.459 175.660 176.094 0.043 0.000 1.028 75 V CA -1.141 61.176 62.300 0.028 0.000 0.860 75 V CB 1.868 33.716 31.823 0.041 0.000 0.991 75 V HN 0.060 nan 8.190 nan 0.000 0.427 76 L N 4.659 125.907 121.223 0.043 0.000 2.477 76 L HA 0.260 4.596 4.340 -0.006 0.000 0.272 76 L C 0.960 177.844 176.870 0.022 0.000 1.157 76 L CA 1.060 55.923 54.840 0.037 0.000 0.889 76 L CB 0.407 42.479 42.059 0.021 0.000 1.158 76 L HN 0.762 nan 8.230 nan 0.000 0.473 77 E N 3.307 123.521 120.200 0.022 0.000 2.511 77 E HA 0.268 4.615 4.350 -0.006 0.000 0.209 77 E C 1.263 177.862 176.600 -0.001 0.000 0.986 77 E CA 0.498 56.912 56.400 0.023 0.000 0.974 77 E CB 0.516 30.248 29.700 0.053 0.000 1.030 77 E HN 1.040 nan 8.360 nan 0.000 0.490 78 G N 1.613 110.397 108.800 -0.027 0.000 2.234 78 G HA2 -0.259 3.698 3.960 -0.006 0.000 0.235 78 G HA3 -0.259 3.698 3.960 -0.006 0.000 0.235 78 G C 0.881 175.751 174.900 -0.049 0.000 0.997 78 G CA 0.349 45.421 45.100 -0.045 0.000 0.623 78 G HN 0.215 nan 8.290 nan 0.000 0.514 79 N N 1.247 119.930 118.700 -0.028 0.000 2.325 79 N HA 0.078 4.815 4.740 -0.006 0.000 0.182 79 N C 0.746 176.242 175.510 -0.022 0.000 1.088 79 N CA 0.828 53.868 53.050 -0.017 0.000 0.879 79 N CB 0.239 38.732 38.487 0.011 0.000 0.983 79 N HN 0.777 nan 8.380 nan 0.000 0.471 80 E N 1.438 121.612 120.200 -0.044 0.000 2.374 80 E HA 0.133 4.479 4.350 -0.006 0.000 0.260 80 E C -0.408 176.125 176.600 -0.111 0.000 1.101 80 E CA 0.108 56.495 56.400 -0.021 0.000 0.907 80 E CB 0.938 30.685 29.700 0.079 0.000 1.014 80 E HN 0.096 nan 8.360 nan 0.000 0.427 81 Q N 1.005 120.815 119.800 0.017 0.000 2.310 81 Q HA 0.362 4.699 4.340 -0.006 0.000 0.270 81 Q C -1.271 174.883 176.000 0.256 0.000 1.025 81 Q CA -0.614 55.201 55.803 0.019 0.000 0.772 81 Q CB 1.387 30.147 28.738 0.036 0.000 1.253 81 Q HN 0.351 nan 8.270 nan 0.000 0.450 82 F N 3.526 123.465 119.950 -0.018 0.000 2.404 82 F HA 0.550 5.073 4.527 -0.006 0.000 0.354 82 F C 0.099 175.883 175.800 -0.026 0.000 1.122 82 F CA -1.267 56.718 58.000 -0.024 0.000 1.080 82 F CB 0.578 39.562 39.000 -0.026 0.000 1.131 82 F HN 0.336 nan 8.300 nan 0.000 0.471 83 I N 3.620 124.274 120.570 0.140 0.000 2.571 83 I HA 0.246 4.412 4.170 -0.006 0.000 0.289 83 I C -0.444 175.675 176.117 0.004 0.000 1.115 83 I CA -0.905 60.427 61.300 0.053 0.000 1.045 83 I CB 1.898 39.912 38.000 0.024 0.000 1.238 83 I HN 0.323 nan 8.210 nan 0.000 0.424 84 N N 3.643 122.336 118.700 -0.011 0.000 2.508 84 N HA 0.330 5.066 4.740 -0.006 0.000 0.264 84 N C 0.024 175.498 175.510 -0.060 0.000 1.216 84 N CA -0.187 52.841 53.050 -0.036 0.000 0.943 84 N CB 1.372 39.839 38.487 -0.033 0.000 1.113 84 N HN 0.734 nan 8.380 nan 0.000 0.447 85 A N 0.857 123.636 122.820 -0.068 0.000 2.488 85 A HA 0.413 4.729 4.320 -0.006 0.000 0.249 85 A C 1.033 178.561 177.584 -0.094 0.000 1.083 85 A CA 0.146 52.127 52.037 -0.092 0.000 0.768 85 A CB 0.075 19.029 19.000 -0.077 0.000 1.017 85 A HN 0.769 nan 8.150 nan 0.000 0.496 86 A N 2.734 125.476 122.820 -0.130 0.000 1.997 86 A HA 0.286 4.602 4.320 -0.006 0.000 0.212 86 A C 0.870 178.399 177.584 -0.091 0.000 1.178 86 A CA 0.863 52.835 52.037 -0.108 0.000 0.698 86 A CB 0.149 19.071 19.000 -0.130 0.000 0.842 86 A HN 0.721 nan 8.150 nan 0.000 0.458 87 K N -0.389 119.937 120.400 -0.124 0.000 2.501 87 K HA 0.662 4.978 4.320 -0.006 0.000 0.252 87 K C -1.803 174.789 176.600 -0.013 0.000 0.934 87 K CA -0.242 56.014 56.287 -0.052 0.000 0.797 87 K CB 2.360 34.831 32.500 -0.048 0.000 1.270 87 K HN 0.179 nan 8.250 nan 0.000 0.431 88 I N 4.116 124.737 120.570 0.084 0.000 2.447 88 I HA 0.444 4.610 4.170 -0.006 0.000 0.287 88 I C -0.747 175.534 176.117 0.272 0.000 1.023 88 I CA -0.691 60.707 61.300 0.164 0.000 1.083 88 I CB 1.420 39.496 38.000 0.128 0.000 1.245 88 I HN 0.409 nan 8.210 nan 0.000 0.434 89 I N 6.028 126.767 120.570 0.283 0.000 2.476 89 I HA 0.403 4.570 4.170 -0.006 0.000 0.281 89 I C -0.078 176.230 176.117 0.318 0.000 1.040 89 I CA -0.553 60.917 61.300 0.284 0.000 1.094 89 I CB 1.465 39.633 38.000 0.281 0.000 1.219 89 I HN 0.506 nan 8.210 nan 0.000 0.450 90 R N 3.398 124.017 120.500 0.198 0.000 2.539 90 R HA 0.222 4.559 4.340 -0.006 0.000 0.275 90 R C 0.419 176.825 176.300 0.176 0.000 1.077 90 R CA -0.609 55.564 56.100 0.121 0.000 1.097 90 R CB 0.510 30.780 30.300 -0.050 0.000 1.018 90 R HN 0.489 nan 8.270 nan 0.000 0.483 91 H N 3.895 122.915 119.070 -0.083 0.000 3.094 91 H HA -0.035 4.517 4.556 -0.006 0.000 0.320 91 H C -1.565 173.708 175.328 -0.092 0.000 1.000 91 H CA -0.826 55.009 56.048 -0.354 0.000 1.413 91 H CB 1.171 30.554 29.762 -0.632 0.000 1.405 91 H HN 0.389 nan 8.280 nan 0.000 0.586 92 P HA -0.054 nan 4.420 nan 0.000 0.225 92 P C 0.394 177.718 177.300 0.040 0.000 1.148 92 P CA 1.422 64.472 63.100 -0.082 0.000 0.779 92 P CB 0.245 31.873 31.700 -0.120 0.000 0.780 93 K N -2.150 118.384 120.400 0.223 0.000 2.414 93 K HA 0.085 4.401 4.320 -0.006 0.000 0.204 93 K C 0.109 176.810 176.600 0.168 0.000 1.026 93 K CA -0.633 55.776 56.287 0.203 0.000 1.108 93 K CB -0.050 32.582 32.500 0.220 0.000 0.855 93 K HN 0.043 nan 8.250 nan 0.000 0.517 94 Y N 2.387 122.719 120.300 0.053 0.000 2.712 94 Y HA -0.075 4.471 4.550 -0.006 0.000 0.333 94 Y C -0.319 175.567 175.900 -0.024 0.000 1.225 94 Y CA -0.182 57.910 58.100 -0.014 0.000 1.499 94 Y CB 0.146 38.593 38.460 -0.022 0.000 1.288 94 Y HN 0.036 nan 8.280 nan 0.000 0.575 95 N N 4.786 123.124 118.700 -0.603 0.000 2.399 95 N HA 0.273 5.010 4.740 -0.006 0.000 0.280 95 N C 0.414 175.413 175.510 -0.850 0.000 1.008 95 N CA -0.846 51.852 53.050 -0.587 0.000 0.894 95 N CB 0.810 39.133 38.487 -0.274 0.000 1.273 95 N HN 0.741 nan 8.380 nan 0.000 0.486 96 R N 2.063 122.132 120.500 -0.718 0.000 2.275 96 R HA 0.099 4.435 4.340 -0.006 0.000 0.199 96 R C -0.229 175.898 176.300 -0.288 0.000 0.989 96 R CA 0.751 56.545 56.100 -0.510 0.000 1.016 96 R CB 0.139 30.272 30.300 -0.279 0.000 0.918 96 R HN 0.488 nan 8.270 nan 0.000 0.473 97 D N 1.048 121.290 120.400 -0.264 0.000 2.259 97 D HA -0.071 4.566 4.640 -0.006 0.000 0.216 97 D C 1.757 177.917 176.300 -0.235 0.000 0.961 97 D CA 2.009 55.885 54.000 -0.205 0.000 0.878 97 D CB 0.048 40.754 40.800 -0.156 0.000 1.009 97 D HN 0.403 nan 8.370 nan 0.000 0.490 98 T N -1.445 112.968 114.554 -0.235 0.000 3.051 98 T HA 0.149 4.495 4.350 -0.006 0.000 0.255 98 T C 1.459 175.995 174.700 -0.274 0.000 1.085 98 T CA -0.017 61.946 62.100 -0.229 0.000 1.109 98 T CB 0.248 69.027 68.868 -0.147 0.000 0.921 98 T HN 0.163 nan 8.240 nan 0.000 0.488 99 L N 0.208 121.281 121.223 -0.250 0.000 4.560 99 L HA -0.131 4.206 4.340 -0.006 0.000 0.415 99 L C -0.251 176.639 176.870 0.034 0.000 1.123 99 L CA 0.210 54.980 54.840 -0.117 0.000 0.991 99 L CB -2.173 39.692 42.059 -0.323 0.000 2.127 99 L HN 0.325 nan 8.230 nan 0.000 0.765 100 D N 1.925 122.314 120.400 -0.019 0.000 2.458 100 D HA 0.122 4.758 4.640 -0.006 0.000 0.243 100 D C 0.909 177.267 176.300 0.098 0.000 1.146 100 D CA 0.658 54.683 54.000 0.041 0.000 0.877 100 D CB 0.317 41.112 40.800 -0.008 0.000 1.176 100 D HN 0.274 nan 8.370 nan 0.000 0.461 101 N N 2.498 121.242 118.700 0.074 0.000 2.756 101 N HA -0.231 4.506 4.740 -0.006 0.000 0.248 101 N C -0.961 174.502 175.510 -0.079 0.000 1.062 101 N CA 0.358 53.355 53.050 -0.090 0.000 0.696 101 N CB -1.061 37.300 38.487 -0.210 0.000 0.946 101 N HN 0.499 nan 8.380 nan 0.000 0.548 102 D N 1.306 121.704 120.400 -0.003 0.000 2.551 102 D HA 0.476 5.113 4.640 -0.006 0.000 0.223 102 D C -0.015 176.168 176.300 -0.195 0.000 1.144 102 D CA 0.042 54.020 54.000 -0.038 0.000 1.025 102 D CB -0.126 40.770 40.800 0.160 0.000 1.085 102 D HN 0.491 nan 8.370 nan 0.000 0.506 103 I N 2.006 122.389 120.570 -0.312 0.000 2.913 103 I HA 0.459 4.625 4.170 -0.006 0.000 0.302 103 I C -1.754 174.296 176.117 -0.110 0.000 1.246 103 I CA -0.960 60.187 61.300 -0.255 0.000 1.010 103 I CB 1.859 39.580 38.000 -0.464 0.000 1.259 103 I HN 0.186 nan 8.210 nan 0.000 0.434 104 M N 7.011 126.649 119.600 0.063 0.000 2.421 104 M HA 0.531 5.008 4.480 -0.006 0.000 0.287 104 M C -2.295 174.177 176.300 0.288 0.000 1.183 104 M CA -0.538 54.880 55.300 0.196 0.000 0.916 104 M CB 2.234 34.890 32.600 0.093 0.000 1.701 104 M HN 0.486 nan 8.290 nan 0.000 0.470 105 L N 4.783 126.227 121.223 0.369 0.000 2.334 105 L HA 0.660 4.997 4.340 -0.006 0.000 0.276 105 L C -1.110 175.950 176.870 0.318 0.000 1.014 105 L CA -0.717 54.331 54.840 0.345 0.000 0.815 105 L CB 2.106 44.339 42.059 0.290 0.000 1.268 105 L HN 0.672 nan 8.230 nan 0.000 0.428 106 I N 3.148 123.872 120.570 0.257 0.000 2.436 106 I HA 0.322 4.489 4.170 -0.006 0.000 0.289 106 I C -0.353 175.635 176.117 -0.215 0.000 1.010 106 I CA -0.631 60.700 61.300 0.052 0.000 1.098 106 I CB 1.987 39.996 38.000 0.016 0.000 1.266 106 I HN 0.488 nan 8.210 nan 0.000 0.434 107 K N 7.278 127.329 120.400 -0.582 0.000 2.211 107 K HA 0.528 4.845 4.320 -0.006 0.000 0.275 107 K C -0.782 175.491 176.600 -0.544 0.000 1.024 107 K CA -0.590 55.029 56.287 -1.112 0.000 0.887 107 K CB 1.023 32.622 32.500 -1.502 0.000 1.084 107 K HN 0.565 nan 8.250 nan 0.000 0.463 108 L N 3.196 124.146 121.223 -0.456 0.000 2.426 108 L HA 0.031 4.368 4.340 -0.006 0.000 0.271 108 L C 1.682 178.428 176.870 -0.207 0.000 1.169 108 L CA -0.210 54.486 54.840 -0.240 0.000 0.836 108 L CB 1.263 43.226 42.059 -0.160 0.000 1.112 108 L HN 0.828 nan 8.230 nan 0.000 0.465 109 S N -0.367 115.255 115.700 -0.130 0.000 2.489 109 S HA 0.028 4.495 4.470 -0.006 0.000 0.228 109 S C 0.631 175.187 174.600 -0.073 0.000 0.995 109 S CA -0.098 58.044 58.200 -0.098 0.000 0.934 109 S CB 0.080 63.240 63.200 -0.066 0.000 0.771 109 S HN 0.583 nan 8.310 nan 0.000 0.522 110 S N 2.025 117.685 115.700 -0.065 0.000 2.546 110 S HA 0.609 5.076 4.470 -0.006 0.000 0.274 110 S C -3.112 171.462 174.600 -0.044 0.000 1.121 110 S CA -1.288 56.886 58.200 -0.044 0.000 0.887 110 S CB 1.882 65.068 63.200 -0.024 0.000 1.094 110 S HN 0.081 nan 8.310 nan 0.000 0.474 111 P HA 0.287 nan 4.420 nan 0.000 0.268 111 P C -0.783 176.516 177.300 -0.001 0.000 1.204 111 P CA -0.180 62.911 63.100 -0.014 0.000 0.768 111 P CB 0.201 31.902 31.700 0.003 0.000 0.842 112 A N 3.447 126.272 122.820 0.009 0.000 2.466 112 A HA 0.217 4.533 4.320 -0.006 0.000 0.238 112 A C 0.007 177.605 177.584 0.024 0.000 1.074 112 A CA -0.195 51.855 52.037 0.022 0.000 0.774 112 A CB -0.023 18.999 19.000 0.037 0.000 1.015 112 A HN 0.401 nan 8.150 nan 0.000 0.498 113 V N 4.059 123.986 119.914 0.021 0.000 2.385 113 V HA 0.138 4.254 4.120 -0.006 0.000 0.269 113 V C 0.026 176.137 176.094 0.028 0.000 1.043 113 V CA -0.410 61.902 62.300 0.020 0.000 0.906 113 V CB 0.685 32.514 31.823 0.009 0.000 0.995 113 V HN 0.595 nan 8.190 nan 0.000 0.467 114 I N 6.612 127.202 120.570 0.032 0.000 2.396 114 I HA 0.327 4.493 4.170 -0.006 0.000 0.289 114 I C 0.328 176.464 176.117 0.033 0.000 1.056 114 I CA 0.374 61.698 61.300 0.040 0.000 1.365 114 I CB 0.419 38.446 38.000 0.044 0.000 1.407 114 I HN 0.917 nan 8.210 nan 0.000 0.509 115 N N 4.725 123.446 118.700 0.034 0.000 3.574 115 N HA 0.443 5.179 4.740 -0.006 0.000 0.340 115 N C 0.387 175.916 175.510 0.031 0.000 1.650 115 N CA -0.246 52.821 53.050 0.028 0.000 0.762 115 N CB 0.247 38.745 38.487 0.019 0.000 2.206 115 N HN 0.245 nan 8.380 nan 0.000 0.621 116 A N -0.721 122.113 122.820 0.025 0.000 2.066 116 A HA 0.098 4.415 4.320 -0.006 0.000 0.218 116 A C 1.725 179.325 177.584 0.027 0.000 1.157 116 A CA 0.875 52.927 52.037 0.025 0.000 0.670 116 A CB -0.539 18.471 19.000 0.017 0.000 0.804 116 A HN 0.546 nan 8.150 nan 0.000 0.453 117 R N -1.619 118.897 120.500 0.026 0.000 2.365 117 R HA 0.282 4.619 4.340 -0.006 0.000 0.223 117 R C -0.905 175.418 176.300 0.039 0.000 0.899 117 R CA 0.181 56.297 56.100 0.027 0.000 1.059 117 R CB 0.933 31.247 30.300 0.024 0.000 1.086 117 R HN 0.228 nan 8.270 nan 0.000 0.522 118 V N 0.419 120.361 119.914 0.046 0.000 2.488 118 V HA 0.369 4.485 4.120 -0.006 0.000 0.293 118 V C -0.743 175.395 176.094 0.073 0.000 1.027 118 V CA -0.502 61.834 62.300 0.060 0.000 0.862 118 V CB 1.725 33.581 31.823 0.056 0.000 1.008 118 V HN 0.021 nan 8.190 nan 0.000 0.428 119 S N 2.488 118.249 115.700 0.100 0.000 2.625 119 S HA 0.746 5.213 4.470 -0.006 0.000 0.271 119 S C -0.190 174.505 174.600 0.158 0.000 1.161 119 S CA -0.064 58.205 58.200 0.115 0.000 0.820 119 S CB 2.265 65.530 63.200 0.109 0.000 1.137 119 S HN 0.965 nan 8.310 nan 0.000 0.470 120 T N 0.179 114.811 114.554 0.129 0.000 2.849 120 T HA 0.696 5.043 4.350 -0.006 0.000 0.284 120 T C -0.361 174.396 174.700 0.095 0.000 1.004 120 T CA -0.442 61.730 62.100 0.119 0.000 1.021 120 T CB 0.846 69.762 68.868 0.080 0.000 1.013 120 T HN 0.451 nan 8.240 nan 0.000 0.527 121 I N 1.180 121.764 120.570 0.023 0.000 2.436 121 I HA 0.430 4.597 4.170 -0.006 0.000 0.289 121 I C -0.030 176.044 176.117 -0.071 0.000 1.010 121 I CA -0.300 60.922 61.300 -0.130 0.000 1.098 121 I CB 1.755 39.490 38.000 -0.441 0.000 1.266 121 I HN 0.856 nan 8.210 nan 0.000 0.434 122 S N 6.833 122.496 115.700 -0.062 0.000 2.558 122 S HA 0.225 4.691 4.470 -0.006 0.000 0.291 122 S C 0.157 174.746 174.600 -0.019 0.000 1.306 122 S CA -0.240 57.944 58.200 -0.027 0.000 1.056 122 S CB -0.016 63.171 63.200 -0.022 0.000 0.836 122 S HN 0.518 nan 8.310 nan 0.000 0.504 123 L N 3.812 125.041 121.223 0.010 0.000 2.453 123 L HA 0.311 4.647 4.340 -0.006 0.000 0.261 123 L C -1.928 174.974 176.870 0.053 0.000 1.179 123 L CA -2.086 52.776 54.840 0.035 0.000 0.813 123 L CB -0.067 42.015 42.059 0.039 0.000 1.110 123 L HN 0.386 nan 8.230 nan 0.000 0.466 124 P HA 0.105 nan 4.420 nan 0.000 0.271 124 P C -0.590 176.830 177.300 0.201 0.000 1.216 124 P CA -0.304 62.873 63.100 0.129 0.000 0.776 124 P CB 0.672 32.489 31.700 0.195 0.000 0.881 128 P HA 0.473 nan 4.420 nan 0.000 0.274 128 P C -2.647 174.410 177.300 -0.405 0.000 1.256 128 P CA -1.096 61.605 63.100 -0.665 0.000 0.795 128 P CB -0.543 30.858 31.700 -0.499 0.000 1.038 129 P HA 0.243 nan 4.420 nan 0.000 0.271 129 P C -0.725 176.445 177.300 -0.217 0.000 1.216 129 P CA 0.175 63.088 63.100 -0.313 0.000 0.776 129 P CB 0.277 31.666 31.700 -0.519 0.000 0.881 133 G N 0.720 109.503 108.800 -0.027 0.000 2.234 133 G HA2 -0.100 3.856 3.960 -0.006 0.000 0.235 133 G HA3 -0.100 3.856 3.960 -0.006 0.000 0.235 133 G C 0.516 175.398 174.900 -0.030 0.000 0.997 133 G CA 0.584 45.666 45.100 -0.029 0.000 0.623 133 G HN 1.770 nan 8.290 nan 0.000 0.514 134 T N 2.268 116.804 114.554 -0.031 0.000 2.853 134 T HA 0.382 4.729 4.350 -0.006 0.000 0.298 134 T C 0.303 174.985 174.700 -0.030 0.000 0.978 134 T CA 0.209 62.292 62.100 -0.028 0.000 1.152 134 T CB 1.354 70.202 68.868 -0.033 0.000 0.914 134 T HN 0.353 nan 8.240 nan 0.000 0.539 135 E N 1.532 121.721 120.200 -0.018 0.000 2.344 135 E HA 0.228 4.574 4.350 -0.006 0.000 0.270 135 E C -0.530 176.065 176.600 -0.008 0.000 1.021 135 E CA -0.238 56.156 56.400 -0.010 0.000 0.887 135 E CB 0.476 30.186 29.700 0.017 0.000 0.997 135 E HN 0.644 nan 8.360 nan 0.000 0.429 136 c N 3.199 121.788 118.600 -0.018 0.000 2.667 136 c HA 0.503 5.069 4.570 -0.006 0.000 0.323 136 c C -0.605 173.484 174.090 -0.001 0.000 1.214 136 c CA -0.861 55.456 56.329 -0.019 0.000 1.721 136 c CB 0.997 43.474 42.510 -0.056 0.000 2.275 136 c HN 0.630 nan 8.230 nan 0.000 0.491 137 L N 2.736 123.965 121.223 0.010 0.000 2.280 137 L HA 0.673 5.010 4.340 -0.006 0.000 0.287 137 L C -0.699 176.172 176.870 0.001 0.000 1.023 137 L CA 0.098 54.955 54.840 0.028 0.000 0.819 137 L CB 0.299 42.401 42.059 0.070 0.000 1.212 137 L HN 0.539 nan 8.230 nan 0.000 0.420 138 I N 4.104 124.657 120.570 -0.029 0.000 2.441 138 I HA 0.630 4.797 4.170 -0.006 0.000 0.295 138 I C -0.283 175.794 176.117 -0.066 0.000 0.994 138 I CA -0.419 60.858 61.300 -0.039 0.000 1.144 138 I CB 1.883 39.855 38.000 -0.047 0.000 1.314 138 I HN 0.704 nan 8.210 nan 0.000 0.445 139 S N 3.221 118.882 115.700 -0.065 0.000 2.556 139 S HA 0.993 5.460 4.470 -0.006 0.000 0.271 139 S C -0.536 173.947 174.600 -0.195 0.000 1.135 139 S CA -0.682 57.413 58.200 -0.175 0.000 0.858 139 S CB 2.490 65.561 63.200 -0.215 0.000 1.114 139 S HN 1.160 nan 8.310 nan 0.000 0.468 140 G N 0.026 108.618 108.800 -0.347 0.000 2.315 140 G HA2 0.365 4.322 3.960 -0.006 0.000 0.294 140 G HA3 0.365 4.322 3.960 -0.006 0.000 0.294 140 G C -1.573 173.078 174.900 -0.415 0.000 1.300 140 G CA -0.803 44.096 45.100 -0.334 0.000 0.843 140 G HN 0.633 nan 8.290 nan 0.000 0.527 141 W N 1.549 122.836 121.300 -0.022 0.000 3.151 141 W HA 0.424 5.082 4.660 -0.004 0.000 0.424 141 W C 1.030 177.603 176.519 0.090 0.000 1.012 141 W CA -0.163 57.147 57.345 -0.059 0.000 2.018 141 W CB 0.701 29.982 29.460 -0.299 0.000 1.087 141 W HN 0.791 nan 8.180 nan 0.000 0.740 142 G N 1.216 110.148 108.800 0.219 0.000 2.634 142 G HA2 -0.067 3.890 3.960 -0.006 0.000 0.255 142 G HA3 -0.067 3.890 3.960 -0.006 0.000 0.255 142 G C 0.143 175.113 174.900 0.117 0.000 1.205 142 G CA -0.405 44.832 45.100 0.229 0.000 0.884 142 G HN -0.035 nan 8.290 nan 0.000 0.549 143 N N -0.806 117.888 118.700 -0.009 0.000 2.353 143 N HA -0.036 4.700 4.740 -0.006 0.000 0.248 143 N C 1.516 176.908 175.510 -0.197 0.000 1.240 143 N CA 0.826 53.631 53.050 -0.408 0.000 0.862 143 N CB 0.912 39.102 38.487 -0.495 0.000 1.086 143 N HN 0.507 nan 8.380 nan 0.000 0.453 144 T N 0.433 114.868 114.554 -0.198 0.000 3.105 144 T HA 0.301 4.648 4.350 -0.006 0.000 0.253 144 T C 0.597 175.249 174.700 -0.081 0.000 1.047 144 T CA -0.141 61.898 62.100 -0.101 0.000 0.944 144 T CB -0.223 68.606 68.868 -0.065 0.000 1.016 144 T HN 0.276 nan 8.240 nan 0.000 0.544 145 L N 0.784 121.941 121.223 -0.110 0.000 2.365 145 L HA 0.485 4.822 4.340 -0.006 0.000 0.273 145 L C 0.995 177.809 176.870 -0.093 0.000 1.000 145 L CA -0.820 53.984 54.840 -0.060 0.000 0.819 145 L CB 2.216 44.257 42.059 -0.030 0.000 1.284 145 L HN -0.016 nan 8.230 nan 0.000 0.418 146 S N 1.842 117.473 115.700 -0.115 0.000 2.406 146 S HA 0.125 4.592 4.470 -0.006 0.000 0.228 146 S C -0.150 174.047 174.600 -0.673 0.000 1.020 146 S CA 1.112 59.084 58.200 -0.379 0.000 0.965 146 S CB -0.019 62.892 63.200 -0.482 0.000 0.798 146 S HN 0.354 nan 8.310 nan 0.000 0.488 147 F N 0.288 120.321 119.950 0.139 0.000 2.562 147 F HA 0.630 5.154 4.527 -0.006 0.000 0.319 147 F C 0.542 176.379 175.800 0.062 0.000 1.154 147 F CA -0.469 57.602 58.000 0.119 0.000 0.931 147 F CB 1.486 40.534 39.000 0.081 0.000 1.198 147 F HN 0.182 nan 8.300 nan 0.000 0.444 148 G N 1.233 110.148 108.800 0.191 0.000 2.631 148 G HA2 0.434 4.391 3.960 -0.006 0.000 0.504 148 G HA3 0.434 4.391 3.960 -0.006 0.000 0.504 148 G C -1.689 173.231 174.900 0.034 0.000 1.306 148 G CA -0.553 44.613 45.100 0.110 0.000 0.897 148 G HN 1.355 nan 8.290 nan 0.000 0.520 149 A N -0.030 122.802 122.820 0.020 0.000 2.343 149 A HA 0.749 5.065 4.320 -0.006 0.000 0.308 149 A C -0.745 176.792 177.584 -0.078 0.000 1.092 149 A CA 0.328 52.330 52.037 -0.057 0.000 0.751 149 A CB 1.954 21.031 19.000 0.129 0.000 1.203 149 A HN 1.262 nan 8.150 nan 0.000 0.452 150 D N 1.872 122.122 120.400 -0.251 0.000 2.411 150 D HA 0.300 4.937 4.640 -0.006 0.000 0.239 150 D C -1.733 174.446 176.300 -0.201 0.000 1.307 150 D CA 0.001 53.926 54.000 -0.124 0.000 0.930 150 D CB 0.171 40.935 40.800 -0.060 0.000 1.395 150 D HN 0.366 nan 8.370 nan 0.000 0.536 151 Y N 2.555 122.886 120.300 0.051 0.000 2.336 151 Y HA 0.407 4.955 4.550 -0.004 0.000 0.335 151 Y C -1.482 174.453 175.900 0.059 0.000 1.046 151 Y CA -1.448 56.690 58.100 0.062 0.000 1.198 151 Y CB 0.735 39.237 38.460 0.070 0.000 1.182 151 Y HN 0.187 nan 8.280 nan 0.000 0.502 152 P HA 0.185 nan 4.420 nan 0.000 0.279 152 P C -0.345 177.062 177.300 0.177 0.000 1.252 152 P CA -0.374 62.810 63.100 0.140 0.000 0.811 152 P CB 1.423 33.179 31.700 0.094 0.000 1.035 153 D N -0.508 119.964 120.400 0.119 0.000 2.277 153 D HA 0.008 4.644 4.640 -0.006 0.000 0.209 153 D C 0.124 176.514 176.300 0.150 0.000 0.970 153 D CA 0.905 54.950 54.000 0.075 0.000 0.874 153 D CB 0.320 41.140 40.800 0.033 0.000 0.982 153 D HN 0.509 nan 8.370 nan 0.000 0.504 154 E N 0.628 120.890 120.200 0.103 0.000 2.231 154 E HA 0.260 4.607 4.350 -0.006 0.000 0.277 154 E C -0.431 176.065 176.600 -0.173 0.000 0.999 154 E CA -0.925 55.426 56.400 -0.082 0.000 0.827 154 E CB 2.005 31.621 29.700 -0.141 0.000 1.101 154 E HN -0.097 nan 8.360 nan 0.000 0.393 155 L N 3.314 124.241 121.223 -0.493 0.000 2.499 155 L HA 0.014 4.350 4.340 -0.006 0.000 0.273 155 L C -0.469 176.076 176.870 -0.541 0.000 1.195 155 L CA 0.719 55.005 54.840 -0.923 0.000 0.882 155 L CB 0.090 41.633 42.059 -0.860 0.000 1.133 155 L HN 0.309 nan 8.230 nan 0.000 0.483 156 K N 4.267 124.344 120.400 -0.538 0.000 2.156 156 K HA 0.514 4.830 4.320 -0.006 0.000 0.254 156 K C -0.952 175.397 176.600 -0.418 0.000 0.950 156 K CA -0.475 55.587 56.287 -0.375 0.000 0.849 156 K CB 1.621 33.969 32.500 -0.254 0.000 1.100 156 K HN 0.635 nan 8.250 nan 0.000 0.434 157 c N 1.661 119.930 118.600 -0.553 0.000 2.719 157 c HA 0.708 5.274 4.570 -0.006 0.000 0.327 157 c C -0.856 172.895 174.090 -0.566 0.000 1.238 157 c CA -0.873 55.092 56.329 -0.607 0.000 1.727 157 c CB 1.231 43.249 42.510 -0.819 0.000 2.256 157 c HN 0.739 nan 8.230 nan 0.000 0.489 158 L N 2.068 123.140 121.223 -0.251 0.000 2.543 158 L HA 0.481 4.818 4.340 -0.006 0.000 0.265 158 L C -1.607 175.326 176.870 0.104 0.000 0.945 158 L CA 0.077 54.913 54.840 -0.007 0.000 0.869 158 L CB 1.611 43.683 42.059 0.023 0.000 1.294 158 L HN 0.645 nan 8.230 nan 0.000 0.405 159 D N 4.839 125.376 120.400 0.229 0.000 2.280 159 D HA 0.708 5.345 4.640 -0.006 0.000 0.243 159 D C -0.554 175.881 176.300 0.225 0.000 1.129 159 D CA 0.132 54.248 54.000 0.193 0.000 0.848 159 D CB 1.987 42.908 40.800 0.202 0.000 1.107 159 D HN 0.747 nan 8.370 nan 0.000 0.471 160 A N 3.643 126.513 122.820 0.083 0.000 2.520 160 A HA 0.634 4.951 4.320 -0.006 0.000 0.298 160 A C -2.892 174.576 177.584 -0.192 0.000 1.051 160 A CA -1.316 50.668 52.037 -0.088 0.000 0.690 160 A CB 2.497 21.439 19.000 -0.096 0.000 1.281 160 A HN 0.254 nan 8.150 nan 0.000 0.402 161 P HA 0.407 nan 4.420 nan 0.000 0.288 161 P C -0.246 176.947 177.300 -0.178 0.000 1.267 161 P CA -0.233 62.747 63.100 -0.200 0.000 0.815 161 P CB 1.385 32.970 31.700 -0.190 0.000 0.989 162 V N 3.982 123.851 119.914 -0.074 0.000 2.599 162 V HA -0.035 4.082 4.120 -0.006 0.000 0.300 162 V C 1.061 177.148 176.094 -0.011 0.000 1.034 162 V CA 0.450 62.755 62.300 0.009 0.000 1.115 162 V CB -0.473 31.393 31.823 0.071 0.000 0.934 162 V HN 0.364 nan 8.190 nan 0.000 0.485 163 L N 4.034 125.267 121.223 0.017 0.000 2.375 163 L HA 0.477 4.813 4.340 -0.006 0.000 0.268 163 L C 0.918 177.814 176.870 0.043 0.000 1.058 163 L CA -0.626 54.217 54.840 0.006 0.000 0.803 163 L CB 1.694 43.751 42.059 -0.004 0.000 1.212 163 L HN 0.809 nan 8.230 nan 0.000 0.451 164 T N -2.338 112.231 114.554 0.026 0.000 2.903 164 T HA -0.038 4.308 4.350 -0.006 0.000 0.314 164 T C 0.752 175.482 174.700 0.051 0.000 1.078 164 T CA -0.204 61.915 62.100 0.031 0.000 1.114 164 T CB 1.038 69.917 68.868 0.018 0.000 0.987 164 T HN 0.742 nan 8.240 nan 0.000 0.548 165 Q N 1.325 121.155 119.800 0.051 0.000 2.135 165 Q HA -0.157 4.180 4.340 -0.006 0.000 0.204 165 Q C 2.401 178.437 176.000 0.059 0.000 0.981 165 Q CA 1.635 57.477 55.803 0.065 0.000 0.856 165 Q CB -0.714 28.054 28.738 0.051 0.000 0.902 165 Q HN 0.948 nan 8.270 nan 0.000 0.425 166 A N 0.865 123.710 122.820 0.042 0.000 1.877 166 A HA -0.232 4.084 4.320 -0.006 0.000 0.216 166 A C 1.781 179.387 177.584 0.037 0.000 1.186 166 A CA 1.702 53.760 52.037 0.036 0.000 0.620 166 A CB -0.582 18.432 19.000 0.025 0.000 0.822 166 A HN 0.541 nan 8.150 nan 0.000 0.443 167 E N -1.222 118.997 120.200 0.033 0.000 2.153 167 E HA -0.196 4.150 4.350 -0.006 0.000 0.194 167 E C 2.014 178.637 176.600 0.039 0.000 0.988 167 E CA 1.079 57.495 56.400 0.026 0.000 0.811 167 E CB -0.332 29.380 29.700 0.019 0.000 0.746 167 E HN 0.676 nan 8.360 nan 0.000 0.466 168 c N 0.781 119.423 118.600 0.070 0.000 2.476 168 c HA -0.062 4.505 4.570 -0.006 0.000 0.278 168 c C 2.325 176.503 174.090 0.148 0.000 1.274 168 c CA 0.791 57.190 56.329 0.116 0.000 1.713 168 c CB -0.438 42.149 42.510 0.128 0.000 2.039 168 c HN 0.317 nan 8.230 nan 0.000 0.484 169 K N 0.663 121.132 120.400 0.115 0.000 2.097 169 K HA -0.021 4.295 4.320 -0.006 0.000 0.205 169 K C 2.095 178.745 176.600 0.082 0.000 1.050 169 K CA 1.429 57.787 56.287 0.118 0.000 0.938 169 K CB -0.266 32.288 32.500 0.089 0.000 0.718 169 K HN 0.511 nan 8.250 nan 0.000 0.442 170 A N 0.776 123.621 122.820 0.043 0.000 2.066 170 A HA -0.080 4.236 4.320 -0.006 0.000 0.218 170 A C 2.027 179.586 177.584 -0.042 0.000 1.157 170 A CA 1.404 53.446 52.037 0.009 0.000 0.670 170 A CB -0.238 18.764 19.000 0.003 0.000 0.804 170 A HN 0.133 nan 8.150 nan 0.000 0.453 171 S N -1.685 113.967 115.700 -0.080 0.000 2.395 171 S HA 0.020 4.486 4.470 -0.006 0.000 0.225 171 S C -0.070 174.234 174.600 -0.494 0.000 1.027 171 S CA 0.700 58.717 58.200 -0.304 0.000 0.965 171 S CB -0.243 62.733 63.200 -0.374 0.000 0.812 171 S HN 0.626 nan 8.310 nan 0.000 0.482 172 Y N 1.026 121.356 120.300 0.050 0.000 2.658 172 Y HA 0.392 4.939 4.550 -0.005 0.000 0.362 172 Y C -2.920 173.039 175.900 0.098 0.000 1.017 172 Y CA -3.016 55.145 58.100 0.102 0.000 1.134 172 Y CB 0.059 38.633 38.460 0.190 0.000 1.144 172 Y HN 0.018 nan 8.280 nan 0.000 0.655 173 P HA 0.061 nan 4.420 nan 0.000 0.260 173 P C 1.048 178.421 177.300 0.120 0.000 1.185 173 P CA 1.699 64.863 63.100 0.107 0.000 0.763 173 P CB 0.614 32.349 31.700 0.059 0.000 0.776 174 G N 3.123 111.987 108.800 0.105 0.000 2.176 174 G HA2 -0.300 3.657 3.960 -0.006 0.000 0.253 174 G HA3 -0.300 3.657 3.960 -0.006 0.000 0.253 174 G C 0.840 175.794 174.900 0.091 0.000 0.979 174 G CA 0.325 45.473 45.100 0.081 0.000 0.641 174 G HN 0.544 nan 8.290 nan 0.000 0.530 175 K N -0.738 119.753 120.400 0.151 0.000 2.464 175 K HA 0.355 4.672 4.320 -0.006 0.000 0.206 175 K C 0.517 177.242 176.600 0.209 0.000 1.186 175 K CA -0.298 56.082 56.287 0.156 0.000 0.990 175 K CB 0.861 33.489 32.500 0.212 0.000 1.003 175 K HN 0.271 nan 8.250 nan 0.000 0.562 176 I N 3.614 124.317 120.570 0.222 0.000 2.363 176 I HA 0.015 4.182 4.170 -0.006 0.000 0.292 176 I C 1.025 177.231 176.117 0.148 0.000 1.075 176 I CA 0.302 61.727 61.300 0.208 0.000 1.333 176 I CB 0.071 38.185 38.000 0.190 0.000 1.415 176 I HN 0.164 nan 8.210 nan 0.000 0.502 177 T N 2.597 117.239 114.554 0.146 0.000 2.849 177 T HA 0.247 4.593 4.350 -0.006 0.000 0.276 177 T C 1.198 175.964 174.700 0.111 0.000 0.971 177 T CA -0.621 61.542 62.100 0.105 0.000 0.949 177 T CB 1.099 70.018 68.868 0.086 0.000 1.093 177 T HN 0.464 nan 8.240 nan 0.000 0.545 178 N N 0.596 119.344 118.700 0.080 0.000 2.364 178 N HA -0.100 4.636 4.740 -0.006 0.000 0.183 178 N C 1.883 177.454 175.510 0.101 0.000 1.022 178 N CA 1.413 54.505 53.050 0.071 0.000 0.883 178 N CB -0.346 38.158 38.487 0.028 0.000 0.965 178 N HN 0.809 nan 8.380 nan 0.000 0.438 179 S N -0.677 115.105 115.700 0.138 0.000 2.603 179 S HA 0.149 4.616 4.470 -0.006 0.000 0.220 179 S C 0.793 175.562 174.600 0.281 0.000 0.967 179 S CA -0.110 58.222 58.200 0.220 0.000 0.920 179 S CB 0.051 63.404 63.200 0.256 0.000 0.773 179 S HN 0.093 nan 8.310 nan 0.000 0.529 180 M N 1.335 121.091 119.600 0.259 0.000 2.598 180 M HA 0.713 5.189 4.480 -0.006 0.000 0.317 180 M C -0.964 175.565 176.300 0.383 0.000 1.179 180 M CA -1.045 54.429 55.300 0.290 0.000 0.936 180 M CB 2.058 34.788 32.600 0.216 0.000 1.713 180 M HN 0.320 nan 8.290 nan 0.000 0.460 181 F N -0.842 119.156 119.950 0.080 0.000 2.713 181 F HA 0.784 5.308 4.527 -0.006 0.000 0.311 181 F C -1.891 173.961 175.800 0.086 0.000 1.141 181 F CA -1.626 56.414 58.000 0.067 0.000 0.939 181 F CB 0.685 39.719 39.000 0.056 0.000 1.325 181 F HN 0.557 nan 8.300 nan 0.000 0.453 182 c N 1.503 120.112 118.600 0.015 0.000 2.435 182 c HA 0.875 5.442 4.570 -0.006 0.000 0.333 182 c C -0.445 173.582 174.090 -0.105 0.000 1.202 182 c CA -0.810 55.476 56.329 -0.073 0.000 1.830 182 c CB 1.237 43.757 42.510 0.016 0.000 2.326 182 c HN 0.683 nan 8.230 nan 0.000 0.507 183 V N 3.069 122.902 119.914 -0.135 0.000 2.445 183 V HA 0.361 4.478 4.120 -0.006 0.000 0.283 183 V C -0.977 175.027 176.094 -0.150 0.000 1.014 183 V CA -0.183 61.982 62.300 -0.225 0.000 0.852 183 V CB 0.275 31.787 31.823 -0.517 0.000 1.021 183 V HN 0.717 nan 8.190 nan 0.000 0.435 184 F N 3.832 123.802 119.950 0.034 0.000 2.415 184 F HA 0.484 5.007 4.527 -0.006 0.000 0.348 184 F C 1.223 177.045 175.800 0.036 0.000 1.119 184 F CA -0.658 57.362 58.000 0.033 0.000 1.069 184 F CB 1.610 40.632 39.000 0.036 0.000 1.124 184 F HN 0.282 nan 8.300 nan 0.000 0.472 185 L N 2.356 123.682 121.223 0.171 0.000 2.291 185 L HA -0.111 4.225 4.340 -0.006 0.000 0.214 185 L C 2.329 179.272 176.870 0.122 0.000 1.120 185 L CA 0.781 55.687 54.840 0.110 0.000 0.799 185 L CB -0.316 41.780 42.059 0.062 0.000 0.925 185 L HN 0.673 nan 8.230 nan 0.000 0.446 186 E N 1.123 121.414 120.200 0.150 0.000 2.358 186 E HA 0.012 4.359 4.350 -0.006 0.000 0.195 186 E C 0.834 177.500 176.600 0.109 0.000 1.010 186 E CA 0.813 57.277 56.400 0.107 0.000 0.856 186 E CB -0.005 29.745 29.700 0.083 0.000 0.795 186 E HN 0.270 nan 8.360 nan 0.000 0.504 187 G N 2.139 111.030 108.800 0.151 0.000 3.439 187 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.684 187 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.684 187 G C -0.702 174.247 174.900 0.082 0.000 1.005 187 G CA -0.211 44.978 45.100 0.149 0.000 0.837 187 G HN 0.205 nan 8.290 nan 0.000 0.470 188 K N 0.630 121.041 120.400 0.018 0.000 7.219 188 K HA -0.046 4.270 4.320 -0.006 0.000 0.683 188 K C -0.348 176.370 176.600 0.197 0.000 2.548 188 K CA 1.552 57.875 56.287 0.061 0.000 1.868 188 K CB -0.125 32.325 32.500 -0.083 0.000 1.932 188 K HN 1.147 nan 8.250 nan 0.000 0.297 189 D N -0.369 120.110 120.400 0.132 0.000 2.808 189 D HA 0.209 4.846 4.640 -0.006 0.000 0.294 189 D C -1.285 175.055 176.300 0.067 0.000 1.278 189 D CA 0.184 54.254 54.000 0.117 0.000 0.756 189 D CB 1.137 41.983 40.800 0.076 0.000 1.271 189 D HN 0.390 nan 8.370 nan 0.000 0.425 190 S N -0.443 115.296 115.700 0.066 0.000 2.654 190 S HA 0.819 5.285 4.470 -0.006 0.000 0.283 190 S C -0.070 174.517 174.600 -0.021 0.000 1.180 190 S CA -0.497 57.726 58.200 0.038 0.000 1.021 190 S CB 1.638 64.894 63.200 0.095 0.000 1.018 190 S HN 0.661 nan 8.310 nan 0.000 0.532 191 c N 0.224 118.820 118.600 -0.008 0.000 3.321 191 c HA 0.591 5.157 4.570 -0.006 0.000 0.363 191 c C -0.883 173.234 174.090 0.045 0.000 1.705 191 c CA -0.458 55.857 56.329 -0.023 0.000 1.298 191 c CB 1.277 43.755 42.510 -0.052 0.000 2.086 191 c HN 1.023 nan 8.230 nan 0.000 0.438 192 Q N 0.660 120.504 119.800 0.073 0.000 2.349 192 Q HA 0.318 4.654 4.340 -0.006 0.000 0.287 192 Q C 0.665 176.827 176.000 0.268 0.000 1.044 192 Q CA 1.209 57.110 55.803 0.164 0.000 0.918 192 Q CB 0.064 28.921 28.738 0.198 0.000 1.242 192 Q HN 0.608 nan 8.270 nan 0.000 0.405 193 R N 1.048 121.679 120.500 0.218 0.000 3.728 193 R HA -0.209 4.128 4.340 -0.006 0.000 0.478 193 R C -0.251 176.188 176.300 0.232 0.000 0.932 193 R CA 1.112 57.346 56.100 0.223 0.000 1.317 193 R CB -0.801 29.701 30.300 0.337 0.000 1.987 193 R HN 0.730 nan 8.270 nan 0.000 0.509 194 D N 0.080 120.585 120.400 0.175 0.000 2.346 194 D HA 0.155 4.792 4.640 -0.006 0.000 0.206 194 D C 0.746 177.107 176.300 0.101 0.000 1.001 194 D CA 0.947 55.031 54.000 0.141 0.000 0.871 194 D CB 0.028 40.885 40.800 0.096 0.000 0.943 194 D HN 0.469 nan 8.370 nan 0.000 0.518 195 A N 0.023 122.899 122.820 0.093 0.000 2.587 195 A HA 0.339 4.656 4.320 -0.006 0.000 0.233 195 A C 1.643 179.216 177.584 -0.019 0.000 1.049 195 A CA 1.129 53.207 52.037 0.070 0.000 0.754 195 A CB -0.075 19.029 19.000 0.174 0.000 0.977 195 A HN 0.396 nan 8.150 nan 0.000 0.509 196 G N 1.218 109.999 108.800 -0.032 0.000 2.284 196 G HA2 -0.026 3.930 3.960 -0.006 0.000 0.247 196 G HA3 -0.026 3.930 3.960 -0.006 0.000 0.247 196 G C 1.109 176.031 174.900 0.037 0.000 1.012 196 G CA 0.616 45.691 45.100 -0.042 0.000 0.618 196 G HN 2.094 nan 8.290 nan 0.000 0.521 197 G N 0.730 109.573 108.800 0.072 0.000 2.651 197 G HA2 0.555 4.511 3.960 -0.006 0.000 0.260 197 G HA3 0.555 4.511 3.960 -0.006 0.000 0.260 197 G C -2.298 172.678 174.900 0.127 0.000 1.216 197 G CA -0.296 44.866 45.100 0.104 0.000 0.913 197 G HN 0.329 nan 8.290 nan 0.000 0.535 198 P HA 0.334 nan 4.420 nan 0.000 0.285 198 P C -0.626 176.730 177.300 0.094 0.000 1.259 198 P CA -0.492 62.694 63.100 0.145 0.000 0.794 198 P CB 1.632 33.486 31.700 0.257 0.000 0.940 199 V N 4.373 124.319 119.914 0.053 0.000 2.334 199 V HA 0.260 4.377 4.120 -0.006 0.000 0.281 199 V C 0.160 176.255 176.094 0.001 0.000 1.016 199 V CA -0.601 61.683 62.300 -0.026 0.000 0.832 199 V CB 1.605 33.338 31.823 -0.149 0.000 0.999 199 V HN 0.249 nan 8.190 nan 0.000 0.439 200 V N 3.910 123.820 119.914 -0.006 0.000 2.435 200 V HA 0.467 4.584 4.120 -0.006 0.000 0.290 200 V C -0.173 175.909 176.094 -0.020 0.000 1.030 200 V CA -0.373 61.905 62.300 -0.036 0.000 0.881 200 V CB 1.737 33.516 31.823 -0.073 0.000 0.983 200 V HN 0.963 nan 8.190 nan 0.000 0.445 201 c N 3.637 122.221 118.600 -0.028 0.000 2.381 201 c HA 0.432 4.998 4.570 -0.006 0.000 0.328 201 c C 0.721 174.794 174.090 -0.028 0.000 1.190 201 c CA -1.097 55.218 56.329 -0.022 0.000 1.369 201 c CB -0.171 42.324 42.510 -0.025 0.000 2.029 201 c HN 1.095 nan 8.230 nan 0.000 0.448 202 N N 1.910 120.600 118.700 -0.016 0.000 2.725 202 N HA -0.174 4.563 4.740 -0.006 0.000 0.251 202 N C 0.899 176.396 175.510 -0.022 0.000 1.031 202 N CA 0.939 53.980 53.050 -0.015 0.000 0.720 202 N CB -0.790 37.685 38.487 -0.021 0.000 0.930 202 N HN 1.499 nan 8.380 nan 0.000 0.543 203 G N -1.106 107.677 108.800 -0.028 0.000 2.147 203 G HA2 -0.316 3.641 3.960 -0.006 0.000 0.244 203 G HA3 -0.316 3.641 3.960 -0.006 0.000 0.244 203 G C -0.146 174.714 174.900 -0.067 0.000 1.005 203 G CA 0.772 45.846 45.100 -0.043 0.000 0.713 203 G HN 0.557 nan 8.290 nan 0.000 0.515 210 Q N 2.358 122.194 119.800 0.060 0.000 2.373 210 Q HA 0.473 4.809 4.340 -0.006 0.000 0.210 210 Q C 0.621 176.776 176.000 0.258 0.000 0.913 210 Q CA 0.886 56.747 55.803 0.096 0.000 0.911 210 Q CB 1.477 30.236 28.738 0.034 0.000 1.040 210 Q HN 0.756 nan 8.270 nan 0.000 0.521 211 G N -0.105 108.865 108.800 0.283 0.000 2.612 211 G HA2 0.521 4.478 3.960 -0.006 0.000 0.298 211 G HA3 0.521 4.478 3.960 -0.006 0.000 0.298 211 G C -1.373 173.671 174.900 0.240 0.000 1.336 211 G CA -0.359 44.963 45.100 0.371 0.000 0.953 211 G HN -0.072 nan 8.290 nan 0.000 0.482 212 V N 1.300 121.371 119.914 0.263 0.000 2.417 212 V HA 0.292 4.409 4.120 -0.006 0.000 0.291 212 V C 0.462 176.700 176.094 0.241 0.000 1.024 212 V CA -0.755 61.665 62.300 0.199 0.000 0.861 212 V CB 1.533 33.426 31.823 0.118 0.000 0.985 212 V HN 0.608 nan 8.190 nan 0.000 0.436 213 V N 4.387 124.446 119.914 0.242 0.000 2.539 213 V HA 0.046 4.162 4.120 -0.006 0.000 0.300 213 V C 1.076 177.169 176.094 -0.001 0.000 1.019 213 V CA 1.379 63.730 62.300 0.084 0.000 1.160 213 V CB 0.640 32.526 31.823 0.106 0.000 0.901 213 V HN 1.100 nan 8.190 nan 0.000 0.481 214 S N 5.065 120.674 115.700 -0.152 0.000 3.414 214 S HA 0.390 4.857 4.470 -0.006 0.000 0.193 214 S C -0.130 174.536 174.600 0.109 0.000 0.825 214 S CA 0.050 58.317 58.200 0.113 0.000 0.837 214 S CB 0.605 63.896 63.200 0.151 0.000 0.940 214 S HN 0.885 nan 8.310 nan 0.000 0.639 215 W N 0.316 121.438 121.300 -0.298 0.000 2.988 215 W HA 0.665 5.322 4.660 -0.006 0.000 0.355 215 W C -0.530 175.781 176.519 -0.347 0.000 1.233 215 W CA -0.478 56.685 57.345 -0.304 0.000 1.176 215 W CB 0.396 29.685 29.460 -0.286 0.000 1.477 215 W HN 0.673 nan 8.180 nan 0.000 0.582 216 G N -0.293 108.472 108.800 -0.058 0.000 2.451 216 G HA2 0.310 4.267 3.960 -0.006 0.000 0.292 216 G HA3 0.310 4.267 3.960 -0.006 0.000 0.292 216 G C -2.159 172.814 174.900 0.121 0.000 1.427 216 G CA -0.886 44.078 45.100 -0.227 0.000 0.792 216 G HN 0.955 nan 8.290 nan 0.000 0.498 220 c N 0.040 118.074 118.600 -0.943 0.000 2.955 220 c HA 0.714 5.281 4.570 -0.006 0.000 0.229 220 c C -1.374 172.616 174.090 -0.167 0.000 1.842 220 c CA -0.644 55.449 56.329 -0.393 0.000 1.539 220 c CB -1.877 40.488 42.510 -0.243 0.000 2.869 220 c HN 0.522 nan 8.230 nan 0.000 0.503 221 W N -0.048 121.253 121.300 0.002 0.000 3.442 221 W HA 0.177 4.834 4.660 -0.006 0.000 0.320 221 W C -0.709 175.851 176.519 0.068 0.000 0.843 221 W CA -1.534 55.846 57.345 0.059 0.000 0.869 221 W CB -0.152 29.366 29.460 0.096 0.000 1.303 221 W HN 0.151 nan 8.180 nan 0.000 0.533 222 K N 3.062 123.628 120.400 0.277 0.000 2.484 222 K HA 0.029 4.345 4.320 -0.006 0.000 0.280 222 K C 0.878 177.556 176.600 0.131 0.000 1.013 222 K CA 1.008 57.392 56.287 0.162 0.000 1.029 222 K CB 0.132 32.692 32.500 0.100 0.000 0.902 222 K HN 0.512 nan 8.250 nan 0.000 0.481 223 N N 2.340 121.087 118.700 0.077 0.000 2.753 223 N HA -0.176 4.561 4.740 -0.006 0.000 0.251 223 N C -1.061 174.403 175.510 -0.077 0.000 1.097 223 N CA 0.871 53.922 53.050 0.001 0.000 0.786 223 N CB -0.484 37.993 38.487 -0.017 0.000 1.137 223 N HN 0.635 nan 8.380 nan 0.000 0.566 224 R N -0.210 120.295 120.500 0.008 0.000 2.653 224 R HA 0.275 4.611 4.340 -0.006 0.000 0.269 224 R C -2.435 173.919 176.300 0.091 0.000 1.603 224 R CA -1.086 54.998 56.100 -0.027 0.000 1.671 224 R CB 1.266 31.646 30.300 0.134 0.000 1.300 224 R HN 0.147 nan 8.270 nan 0.000 0.668 225 P HA 0.046 nan 4.420 nan 0.000 0.272 225 P C 0.506 177.830 177.300 0.040 0.000 1.230 225 P CA -0.028 63.121 63.100 0.082 0.000 0.788 225 P CB 0.884 32.619 31.700 0.058 0.000 0.949 226 G N 0.468 109.254 108.800 -0.024 0.000 2.491 226 G HA2 0.364 4.320 3.960 -0.006 0.000 0.242 226 G HA3 0.364 4.320 3.960 -0.006 0.000 0.242 226 G C -0.513 174.091 174.900 -0.493 0.000 1.266 226 G CA -0.352 44.576 45.100 -0.287 0.000 0.844 226 G HN 0.355 nan 8.290 nan 0.000 0.571 227 V N 2.099 121.413 119.914 -1.001 0.000 2.459 227 V HA 0.447 4.563 4.120 -0.006 0.000 0.295 227 V C -0.920 174.575 176.094 -1.000 0.000 1.029 227 V CA -0.594 61.102 62.300 -1.006 0.000 0.874 227 V CB 0.875 31.690 31.823 -1.680 0.000 0.985 227 V HN 0.623 nan 8.190 nan 0.000 0.438 228 Y N 0.910 120.899 120.300 -0.518 0.000 2.485 228 Y HA 0.499 5.045 4.550 -0.006 0.000 0.345 228 Y C 0.764 176.610 175.900 -0.090 0.000 0.998 228 Y CA -0.888 56.984 58.100 -0.380 0.000 1.059 228 Y CB 1.898 39.958 38.460 -0.666 0.000 1.234 228 Y HN 0.517 nan 8.280 nan 0.000 0.461 229 T N 2.627 117.313 114.554 0.219 0.000 2.814 229 T HA 0.094 4.440 4.350 -0.006 0.000 0.297 229 T C 0.024 175.015 174.700 0.486 0.000 0.956 229 T CA -0.619 61.655 62.100 0.289 0.000 1.123 229 T CB 0.141 69.088 68.868 0.131 0.000 0.902 229 T HN 0.368 nan 8.240 nan 0.000 0.528 230 K N 3.979 124.698 120.400 0.530 0.000 2.167 230 K HA 0.154 4.470 4.320 -0.006 0.000 0.275 230 K C 1.126 177.945 176.600 0.365 0.000 1.103 230 K CA -0.304 56.217 56.287 0.390 0.000 0.963 230 K CB -0.122 32.487 32.500 0.182 0.000 1.243 230 K HN 0.391 nan 8.250 nan 0.000 0.407 231 V N 4.264 124.373 119.914 0.325 0.000 2.332 231 V HA -0.307 3.810 4.120 -0.006 0.000 0.248 231 V C 1.734 178.008 176.094 0.300 0.000 1.055 231 V CA 1.700 64.191 62.300 0.318 0.000 1.038 231 V CB -0.819 31.138 31.823 0.224 0.000 0.651 231 V HN 0.792 nan 8.190 nan 0.000 0.450 232 Y N 2.112 122.460 120.300 0.079 0.000 2.228 232 Y HA -0.285 4.261 4.550 -0.006 0.000 0.285 232 Y C 2.221 178.115 175.900 -0.010 0.000 1.178 232 Y CA 1.980 60.089 58.100 0.014 0.000 1.202 232 Y CB -0.397 38.027 38.460 -0.060 0.000 0.974 232 Y HN 0.333 nan 8.280 nan 0.000 0.527 233 N N -1.010 117.658 118.700 -0.054 0.000 2.573 233 N HA -0.131 4.605 4.740 -0.006 0.000 0.187 233 N C 0.023 175.148 175.510 -0.641 0.000 1.107 233 N CA 1.131 53.944 53.050 -0.395 0.000 0.918 233 N CB -0.301 37.898 38.487 -0.480 0.000 0.966 233 N HN 0.533 nan 8.380 nan 0.000 0.448 234 Y N -1.871 118.417 120.300 -0.018 0.000 2.626 234 Y HA 0.266 4.813 4.550 -0.005 0.000 0.248 234 Y C 1.651 177.646 175.900 0.159 0.000 1.147 234 Y CA -0.280 57.892 58.100 0.121 0.000 1.219 234 Y CB 0.288 38.854 38.460 0.177 0.000 1.279 234 Y HN -0.209 nan 8.280 nan 0.000 0.541 235 V N 0.234 120.192 119.914 0.073 0.000 2.287 235 V HA -0.291 3.825 4.120 -0.006 0.000 0.248 235 V C 1.751 177.855 176.094 0.017 0.000 1.053 235 V CA 2.338 64.650 62.300 0.020 0.000 1.027 235 V CB -0.227 31.534 31.823 -0.104 0.000 0.646 235 V HN 0.391 nan 8.190 nan 0.000 0.447 236 D N -1.248 119.150 120.400 -0.004 0.000 2.117 236 D HA -0.234 4.403 4.640 -0.006 0.000 0.197 236 D C 1.773 178.117 176.300 0.073 0.000 0.987 236 D CA 1.634 55.639 54.000 0.008 0.000 0.829 236 D CB -0.310 40.486 40.800 -0.007 0.000 0.961 236 D HN 0.689 nan 8.370 nan 0.000 0.460 237 W N 1.745 123.045 121.300 -0.000 0.000 2.363 237 W HA -0.100 4.556 4.660 -0.007 0.000 0.296 237 W C 2.042 178.551 176.519 -0.016 0.000 1.212 237 W CA 0.986 58.351 57.345 0.033 0.000 1.260 237 W CB -0.370 29.198 29.460 0.181 0.000 1.131 237 W HN -0.133 nan 8.180 nan 0.000 0.530 238 I N 0.773 121.320 120.570 -0.039 0.000 2.113 238 I HA -0.327 3.840 4.170 -0.006 0.000 0.238 238 I C 2.446 178.307 176.117 -0.426 0.000 1.070 238 I CA 1.734 62.836 61.300 -0.330 0.000 1.332 238 I CB -0.725 37.238 38.000 -0.061 0.000 1.044 238 I HN -0.173 nan 8.210 nan 0.000 0.402 239 K N 0.940 121.191 120.400 -0.249 0.000 2.034 239 K HA -0.244 4.073 4.320 -0.006 0.000 0.214 239 K C 1.725 178.153 176.600 -0.287 0.000 1.051 239 K CA 2.170 58.313 56.287 -0.241 0.000 0.931 239 K CB -0.289 32.128 32.500 -0.138 0.000 0.715 239 K HN 0.271 nan 8.250 nan 0.000 0.446 240 D N -0.697 119.553 120.400 -0.250 0.000 2.123 240 D HA -0.132 4.504 4.640 -0.006 0.000 0.196 240 D C 1.875 177.974 176.300 -0.335 0.000 0.992 240 D CA 1.502 55.364 54.000 -0.230 0.000 0.833 240 D CB -0.580 40.132 40.800 -0.147 0.000 0.954 240 D HN 0.218 nan 8.370 nan 0.000 0.455 241 T N 1.138 115.364 114.554 -0.547 0.000 2.746 241 T HA -0.074 4.273 4.350 -0.006 0.000 0.267 241 T C 2.209 176.531 174.700 -0.629 0.000 1.039 241 T CA 0.547 62.268 62.100 -0.632 0.000 1.142 241 T CB -0.211 68.042 68.868 -1.026 0.000 0.866 241 T HN 0.159 nan 8.240 nan 0.000 0.444 242 I N 1.271 121.333 120.570 -0.846 0.000 2.163 242 I HA -0.205 3.961 4.170 -0.006 0.000 0.243 242 I C 2.906 178.797 176.117 -0.377 0.000 1.085 242 I CA 1.271 61.987 61.300 -0.974 0.000 1.347 242 I CB -0.489 36.901 38.000 -1.017 0.000 1.044 242 I HN 0.203 nan 8.210 nan 0.000 0.408 243 A N 0.559 123.212 122.820 -0.278 0.000 2.015 243 A HA -0.054 4.262 4.320 -0.006 0.000 0.219 243 A C 2.441 179.974 177.584 -0.085 0.000 1.163 243 A CA 1.549 53.504 52.037 -0.136 0.000 0.646 243 A CB -0.598 18.330 19.000 -0.120 0.000 0.806 243 A HN 0.444 nan 8.150 nan 0.000 0.448 244 A N -0.653 122.098 122.820 -0.114 0.000 2.119 244 A HA -0.018 4.299 4.320 -0.006 0.000 0.217 244 A C 1.401 178.987 177.584 0.003 0.000 1.153 244 A CA 1.097 53.099 52.037 -0.058 0.000 0.692 244 A CB -0.205 18.746 19.000 -0.081 0.000 0.799 244 A HN 0.512 nan 8.150 nan 0.000 0.458 245 N N -0.001 118.728 118.700 0.047 0.000 2.291 245 N HA 0.070 4.807 4.740 -0.006 0.000 0.244 245 N C 0.094 175.735 175.510 0.219 0.000 1.216 245 N CA 0.553 53.706 53.050 0.171 0.000 0.879 245 N CB 0.707 39.401 38.487 0.345 0.000 1.167 245 N HN 0.522 nan 8.380 nan 0.000 0.515 246 S N 0.000 115.783 115.700 0.139 0.000 2.498 246 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 246 S CA 0.000 58.275 58.200 0.126 0.000 1.107 246 S CB 0.000 63.246 63.200 0.077 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517