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 1v2p_1_T DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSASSYI ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 0.000 176.103 176.117 -0.023 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 16 I CB 0.000 37.958 38.000 -0.069 0.000 1.214 17 V N 4.050 123.963 119.914 -0.000 0.000 2.398 17 V HA 0.704 4.825 4.120 0.001 0.000 0.286 17 V C 1.077 177.172 176.094 0.001 0.000 1.026 17 V CA 0.376 62.674 62.300 -0.005 0.000 0.868 17 V CB 1.202 33.029 31.823 0.006 0.000 0.982 17 V HN 1.147 nan 8.190 nan 0.000 0.443 18 G N 3.540 112.335 108.800 -0.008 0.000 2.147 18 G HA2 -0.133 3.827 3.960 0.001 0.000 0.244 18 G HA3 -0.133 3.827 3.960 0.001 0.000 0.244 18 G C 0.441 175.349 174.900 0.014 0.000 1.005 18 G CA 0.162 45.258 45.100 -0.006 0.000 0.713 18 G HN 1.286 nan 8.290 nan 0.000 0.515 19 G N -0.755 108.046 108.800 0.002 0.000 2.702 19 G HA2 0.886 4.847 3.960 0.001 0.000 0.254 19 G HA3 0.886 4.847 3.960 0.001 0.000 0.254 19 G C -0.382 174.550 174.900 0.054 0.000 1.380 19 G CA -0.429 44.665 45.100 -0.010 0.000 1.042 19 G HN 1.354 nan 8.290 nan 0.000 0.557 20 Y N -3.241 117.040 120.300 -0.031 0.000 2.588 20 Y HA 0.648 5.199 4.550 0.001 0.000 0.343 20 Y C -0.131 175.743 175.900 -0.043 0.000 1.065 20 Y CA -1.370 56.711 58.100 -0.032 0.000 1.038 20 Y CB 0.624 39.069 38.460 -0.026 0.000 1.297 20 Y HN 0.414 nan 8.280 nan 0.000 0.467 21 T N 2.173 116.789 114.554 0.103 0.000 2.765 21 T HA 0.015 4.365 4.350 0.001 0.000 0.284 21 T C 0.969 175.712 174.700 0.072 0.000 0.946 21 T CA 0.015 62.128 62.100 0.022 0.000 1.185 21 T CB -0.123 68.776 68.868 0.053 0.000 0.887 21 T HN 0.924 nan 8.240 nan 0.000 0.532 22 c N 2.916 121.452 118.600 -0.107 0.000 2.388 22 c HA 0.260 4.830 4.570 0.001 0.000 0.277 22 c C 1.722 175.842 174.090 0.050 0.000 1.210 22 c CA 0.703 57.000 56.329 -0.053 0.000 1.743 22 c CB -1.611 40.795 42.510 -0.173 0.000 2.047 22 c HN 1.235 nan 8.230 nan 0.000 0.458 23 G N -1.224 107.580 108.800 0.006 0.000 2.764 23 G HA2 0.464 4.425 3.960 0.001 0.000 0.678 23 G HA3 0.464 4.425 3.960 0.001 0.000 0.678 23 G C -0.530 174.369 174.900 -0.001 0.000 1.341 23 G CA -0.442 44.670 45.100 0.020 0.000 0.836 23 G HN 1.114 nan 8.290 nan 0.000 0.632 24 A N 2.352 125.180 122.820 0.012 0.000 2.583 24 A HA 0.404 4.725 4.320 0.001 0.000 0.249 24 A C 1.509 179.095 177.584 0.003 0.000 1.035 24 A CA 1.228 53.275 52.037 0.017 0.000 0.777 24 A CB -0.235 18.781 19.000 0.026 0.000 0.942 24 A HN 1.997 nan 8.150 nan 0.000 0.516 25 N N 1.129 119.828 118.700 -0.002 0.000 2.708 25 N HA -0.210 4.531 4.740 0.001 0.000 0.249 25 N C 0.904 176.388 175.510 -0.044 0.000 1.097 25 N CA 1.569 54.607 53.050 -0.020 0.000 0.710 25 N CB -1.711 36.777 38.487 0.001 0.000 1.032 25 N HN 1.085 nan 8.380 nan 0.000 0.551 26 T N -4.232 110.287 114.554 -0.058 0.000 3.100 26 T HA 0.197 4.547 4.350 0.001 0.000 0.253 26 T C 0.855 175.490 174.700 -0.108 0.000 1.118 26 T CA 0.353 62.422 62.100 -0.051 0.000 1.058 26 T CB 0.455 69.312 68.868 -0.018 0.000 0.953 26 T HN 0.039 nan 8.240 nan 0.000 0.515 27 V N 3.771 123.557 119.914 -0.212 0.000 2.320 27 V HA 0.283 4.404 4.120 0.001 0.000 0.257 27 V C -1.483 174.301 176.094 -0.517 0.000 0.996 27 V CA -1.699 60.321 62.300 -0.467 0.000 0.928 27 V CB 1.100 32.622 31.823 -0.502 0.000 1.169 27 V HN 0.183 nan 8.190 nan 0.000 0.475 28 P HA -0.190 nan 4.420 nan 0.000 0.220 28 P C 1.063 178.307 177.300 -0.093 0.000 1.144 28 P CA 1.535 64.552 63.100 -0.138 0.000 0.800 28 P CB 0.062 31.753 31.700 -0.015 0.000 0.772 29 Y N -1.268 119.057 120.300 0.042 0.000 2.482 29 Y HA 0.384 4.934 4.550 0.001 0.000 0.270 29 Y C 1.190 177.128 175.900 0.064 0.000 1.152 29 Y CA -1.168 56.964 58.100 0.052 0.000 1.292 29 Y CB -1.388 37.099 38.460 0.045 0.000 1.070 29 Y HN -0.124 nan 8.280 nan 0.000 0.528 30 Q N 2.703 122.408 119.800 -0.157 0.000 2.304 30 Q HA 0.435 4.775 4.340 0.001 0.000 0.260 30 Q C -0.486 175.604 176.000 0.151 0.000 0.965 30 Q CA -0.419 55.386 55.803 0.003 0.000 0.898 30 Q CB 1.296 29.925 28.738 -0.181 0.000 1.196 30 Q HN 0.354 nan 8.270 nan 0.000 0.402 31 V N 0.840 120.887 119.914 0.221 0.000 3.001 31 V HA 0.850 4.971 4.120 0.001 0.000 0.314 31 V C -0.859 175.412 176.094 0.295 0.000 1.099 31 V CA -0.675 61.761 62.300 0.226 0.000 0.989 31 V CB 2.129 34.031 31.823 0.132 0.000 1.040 31 V HN 0.733 nan 8.190 nan 0.000 0.434 32 S N 3.155 118.944 115.700 0.148 0.000 2.478 32 S HA 0.690 5.160 4.470 0.001 0.000 0.312 32 S C -0.689 173.827 174.600 -0.140 0.000 1.094 32 S CA -0.747 57.480 58.200 0.044 0.000 1.081 32 S CB 0.625 63.650 63.200 -0.292 0.000 1.007 32 S HN 0.807 nan 8.310 nan 0.000 0.475 33 L N 5.389 126.400 121.223 -0.354 0.000 2.281 33 L HA 0.491 4.831 4.340 0.001 0.000 0.285 33 L C 0.685 177.199 176.870 -0.594 0.000 1.074 33 L CA -0.588 53.924 54.840 -0.546 0.000 0.817 33 L CB 0.689 42.195 42.059 -0.921 0.000 1.168 33 L HN 0.660 nan 8.230 nan 0.000 0.434 38 G N 0.542 109.103 108.800 -0.397 0.000 2.218 38 G HA2 -0.077 3.883 3.960 0.001 0.000 0.216 38 G HA3 -0.077 3.883 3.960 0.001 0.000 0.216 38 G C -0.206 174.665 174.900 -0.049 0.000 0.994 38 G CA 0.623 45.616 45.100 -0.178 0.000 0.637 38 G HN 1.911 nan 8.290 nan 0.000 0.505 39 Y N -2.224 118.046 120.300 -0.049 0.000 2.702 39 Y HA 0.705 5.256 4.550 0.001 0.000 0.336 39 Y C -0.439 175.468 175.900 0.012 0.000 1.203 39 Y CA -1.389 56.687 58.100 -0.039 0.000 1.072 39 Y CB 0.126 38.562 38.460 -0.040 0.000 1.327 39 Y HN 0.432 nan 8.280 nan 0.000 0.456 40 H N 2.097 121.178 119.070 0.019 0.000 2.803 40 H HA 0.356 4.913 4.556 0.001 0.000 0.330 40 H C -0.139 175.275 175.328 0.143 0.000 1.057 40 H CA 0.227 56.225 56.048 -0.084 0.000 1.458 40 H CB 0.616 30.250 29.762 -0.213 0.000 1.470 40 H HN 0.674 nan 8.280 nan 0.000 0.560 41 F N 1.018 120.557 119.950 -0.685 0.000 2.880 41 F HA 0.450 4.977 4.527 0.001 0.000 0.346 41 F C -0.715 174.843 175.800 -0.404 0.000 1.054 41 F CA -0.707 57.082 58.000 -0.352 0.000 1.151 41 F CB 0.008 38.946 39.000 -0.104 0.000 1.066 41 F HN 0.484 nan 8.300 nan 0.000 0.566 42 c N 0.559 118.436 118.600 -1.205 0.000 3.303 42 c HA 0.740 5.310 4.570 0.001 0.000 0.340 42 c C 0.577 174.447 174.090 -0.367 0.000 1.274 42 c CA -0.595 55.369 56.329 -0.608 0.000 1.234 42 c CB 1.136 43.315 42.510 -0.551 0.000 1.532 42 c HN 0.708 nan 8.230 nan 0.000 0.483 43 G N -0.028 108.777 108.800 0.007 0.000 2.552 43 G HA2 0.835 4.796 3.960 0.001 0.000 0.318 43 G HA3 0.835 4.796 3.960 0.001 0.000 0.318 43 G C -0.261 174.677 174.900 0.063 0.000 1.240 43 G CA 0.193 45.401 45.100 0.181 0.000 1.002 43 G HN 1.446 nan 8.290 nan 0.000 0.493 44 G N -1.788 107.085 108.800 0.122 0.000 2.559 44 G HA2 0.538 4.498 3.960 0.001 0.000 0.291 44 G HA3 0.538 4.498 3.960 0.001 0.000 0.291 44 G C -1.367 173.625 174.900 0.154 0.000 1.424 44 G CA -0.313 44.847 45.100 0.100 0.000 0.786 44 G HN 0.880 nan 8.290 nan 0.000 0.485 45 S N -0.716 115.075 115.700 0.153 0.000 2.521 45 S HA 0.543 5.014 4.470 0.001 0.000 0.295 45 S C -0.940 173.761 174.600 0.168 0.000 1.098 45 S CA -0.495 57.822 58.200 0.195 0.000 0.999 45 S CB 1.788 65.085 63.200 0.162 0.000 1.034 45 S HN 0.712 nan 8.310 nan 0.000 0.483 46 L N 4.558 125.897 121.223 0.192 0.000 2.278 46 L HA 0.470 4.810 4.340 0.001 0.000 0.287 46 L C 0.587 177.541 176.870 0.140 0.000 1.072 46 L CA 0.100 55.037 54.840 0.162 0.000 0.819 46 L CB 0.193 42.348 42.059 0.159 0.000 1.176 46 L HN 0.821 nan 8.230 nan 0.000 0.435 47 I N 1.781 122.430 120.570 0.132 0.000 3.941 47 I HA 0.352 4.522 4.170 0.001 0.000 0.321 47 I C 0.194 176.369 176.117 0.096 0.000 1.284 47 I CA -0.139 61.216 61.300 0.092 0.000 1.226 47 I CB -0.233 37.807 38.000 0.067 0.000 1.045 47 I HN 0.673 nan 8.210 nan 0.000 0.420 48 N N 0.506 119.287 118.700 0.137 0.000 3.356 48 N HA -0.018 4.723 4.740 0.001 0.000 0.246 48 N C 0.216 175.806 175.510 0.134 0.000 1.480 48 N CA 0.190 53.319 53.050 0.131 0.000 0.877 48 N CB 0.761 39.340 38.487 0.153 0.000 1.431 48 N HN -0.044 nan 8.380 nan 0.000 0.500 49 S N -0.788 114.977 115.700 0.108 0.000 2.442 49 S HA -0.153 4.317 4.470 0.001 0.000 0.236 49 S C 0.971 175.600 174.600 0.047 0.000 1.007 49 S CA 1.223 59.467 58.200 0.072 0.000 0.965 49 S CB -0.421 62.812 63.200 0.054 0.000 0.773 49 S HN 0.639 nan 8.310 nan 0.000 0.504 50 Q N -1.296 118.549 119.800 0.075 0.000 2.214 50 Q HA 0.291 4.631 4.340 0.001 0.000 0.229 50 Q C -0.947 174.884 176.000 -0.282 0.000 0.835 50 Q CA -0.210 55.530 55.803 -0.106 0.000 0.953 50 Q CB 0.512 29.159 28.738 -0.152 0.000 1.131 50 Q HN 0.611 nan 8.270 nan 0.000 0.501 51 W N 0.363 121.665 121.300 0.004 0.000 2.844 51 W HA 0.602 5.262 4.660 0.000 0.000 0.340 51 W C -0.805 175.722 176.519 0.015 0.000 1.093 51 W CA -0.696 56.649 57.345 -0.000 0.000 1.212 51 W CB 1.393 30.840 29.460 -0.022 0.000 1.422 51 W HN -0.357 nan 8.180 nan 0.000 0.515 52 V N 2.872 122.948 119.914 0.270 0.000 2.735 52 V HA 0.616 4.737 4.120 0.001 0.000 0.310 52 V C -0.682 175.526 176.094 0.190 0.000 1.061 52 V CA -1.142 61.267 62.300 0.182 0.000 0.913 52 V CB 1.947 33.836 31.823 0.109 0.000 1.005 52 V HN 0.300 nan 8.190 nan 0.000 0.428 53 V N 2.907 122.910 119.914 0.149 0.000 2.513 53 V HA 0.810 4.930 4.120 0.001 0.000 0.299 53 V C 0.056 176.214 176.094 0.107 0.000 1.035 53 V CA -0.052 62.328 62.300 0.134 0.000 0.889 53 V CB 1.675 33.569 31.823 0.119 0.000 0.988 53 V HN 0.949 nan 8.190 nan 0.000 0.440 54 S N 2.228 117.982 115.700 0.091 0.000 2.880 54 S HA 0.877 5.347 4.470 0.001 0.000 0.308 54 S C -0.632 173.984 174.600 0.026 0.000 1.195 54 S CA 0.113 58.342 58.200 0.048 0.000 0.866 54 S CB 1.698 64.904 63.200 0.011 0.000 1.254 54 S HN 1.202 nan 8.310 nan 0.000 0.571 55 A N 0.573 123.377 122.820 -0.027 0.000 2.316 55 A HA 0.745 5.066 4.320 0.001 0.000 0.284 55 A C 1.184 178.696 177.584 -0.120 0.000 1.115 55 A CA 0.190 52.196 52.037 -0.052 0.000 0.812 55 A CB 0.347 19.304 19.000 -0.072 0.000 1.064 55 A HN 1.331 nan 8.150 nan 0.000 0.489 56 A N 1.037 123.733 122.820 -0.207 0.000 1.933 56 A HA -0.138 4.182 4.320 0.001 0.000 0.218 56 A C 1.718 179.094 177.584 -0.345 0.000 1.175 56 A CA 1.726 53.491 52.037 -0.453 0.000 0.628 56 A CB -0.921 17.375 19.000 -1.172 0.000 0.814 56 A HN 1.080 nan 8.150 nan 0.000 0.444 57 H N -2.126 116.804 119.070 -0.234 0.000 2.563 57 H HA 0.036 4.593 4.556 0.001 0.000 0.272 57 H C 1.219 176.613 175.328 0.110 0.000 1.005 57 H CA 1.084 57.156 56.048 0.041 0.000 1.171 57 H CB -0.784 29.072 29.762 0.156 0.000 1.351 57 H HN 0.378 nan 8.280 nan 0.000 0.602 58 c N 0.961 119.432 118.600 -0.214 0.000 2.697 58 c HA 0.099 4.670 4.570 0.001 0.000 0.267 58 c C 0.835 175.013 174.090 0.145 0.000 1.278 58 c CA -0.683 55.619 56.329 -0.045 0.000 1.708 58 c CB -2.045 40.393 42.510 -0.120 0.000 1.860 58 c HN 0.594 nan 8.230 nan 0.000 0.589 59 Y N 3.045 123.348 120.300 0.005 0.000 2.712 59 Y HA 0.301 4.851 4.550 0.001 0.000 0.333 59 Y C 0.282 176.181 175.900 -0.002 0.000 1.225 59 Y CA 1.017 59.129 58.100 0.020 0.000 1.499 59 Y CB 0.116 38.573 38.460 -0.006 0.000 1.288 59 Y HN 0.283 nan 8.280 nan 0.000 0.575 60 K N 3.135 122.867 120.400 -1.114 0.000 2.625 60 K HA 0.413 4.734 4.320 0.001 0.000 0.284 60 K C -1.530 174.556 176.600 -0.856 0.000 0.984 60 K CA -0.594 55.130 56.287 -0.938 0.000 0.865 60 K CB 1.303 33.397 32.500 -0.677 0.000 1.468 60 K HN 0.714 nan 8.250 nan 0.000 0.407 61 S N 0.022 115.395 115.700 -0.544 0.000 2.617 61 S HA 0.655 5.126 4.470 0.001 0.000 0.283 61 S C 0.654 175.124 174.600 -0.216 0.000 1.189 61 S CA 0.129 58.155 58.200 -0.290 0.000 1.036 61 S CB 1.364 64.480 63.200 -0.141 0.000 1.014 61 S HN 1.209 nan 8.310 nan 0.000 0.522 62 G N 0.859 109.575 108.800 -0.140 0.000 2.171 62 G HA2 -0.172 3.788 3.960 0.001 0.000 0.238 62 G HA3 -0.172 3.788 3.960 0.001 0.000 0.238 62 G C -0.169 174.658 174.900 -0.122 0.000 1.039 62 G CA -0.295 44.732 45.100 -0.121 0.000 0.759 62 G HN 0.637 nan 8.290 nan 0.000 0.501 63 I N 0.375 120.889 120.570 -0.093 0.000 2.496 63 I HA 0.312 4.483 4.170 0.001 0.000 0.285 63 I C 0.655 176.737 176.117 -0.059 0.000 1.080 63 I CA -0.086 61.189 61.300 -0.041 0.000 1.404 63 I CB 1.341 39.342 38.000 0.001 0.000 1.403 63 I HN 0.425 nan 8.210 nan 0.000 0.539 64 Q N 5.588 125.341 119.800 -0.078 0.000 2.333 64 Q HA 0.461 4.802 4.340 0.001 0.000 0.268 64 Q C -1.569 174.366 176.000 -0.109 0.000 1.007 64 Q CA -0.585 55.160 55.803 -0.097 0.000 0.810 64 Q CB 2.112 30.766 28.738 -0.140 0.000 1.264 64 Q HN 0.478 nan 8.270 nan 0.000 0.452 65 V N 4.943 124.817 119.914 -0.066 0.000 2.498 65 V HA 0.374 4.494 4.120 0.001 0.000 0.279 65 V C -0.018 176.071 176.094 -0.009 0.000 1.048 65 V CA -0.220 62.052 62.300 -0.047 0.000 0.967 65 V CB 1.139 32.954 31.823 -0.014 0.000 0.988 65 V HN 0.717 nan 8.190 nan 0.000 0.473 66 R N 5.603 126.090 120.500 -0.022 0.000 2.288 66 R HA 0.624 4.964 4.340 0.001 0.000 0.326 66 R C -1.040 175.335 176.300 0.125 0.000 0.959 66 R CA -0.509 55.633 56.100 0.070 0.000 0.834 66 R CB 1.289 31.518 30.300 -0.119 0.000 1.157 66 R HN 0.564 nan 8.270 nan 0.000 0.470 70 E N 0.285 120.594 120.200 0.182 0.000 2.319 70 E HA 0.448 4.799 4.350 0.001 0.000 0.268 70 E C 0.074 176.877 176.600 0.338 0.000 1.050 70 E CA -0.217 56.320 56.400 0.229 0.000 0.878 70 E CB 2.596 32.398 29.700 0.169 0.000 1.066 70 E HN 0.205 nan 8.360 nan 0.000 0.406 71 D N 0.406 120.985 120.400 0.299 0.000 2.957 71 D HA -0.072 4.569 4.640 0.001 0.000 0.175 71 D C -0.254 176.275 176.300 0.381 0.000 1.502 71 D CA -0.185 54.002 54.000 0.310 0.000 1.524 71 D CB 0.194 41.083 40.800 0.148 0.000 1.300 71 D HN 0.256 nan 8.370 nan 0.000 0.241 72 N N 1.352 120.172 118.700 0.200 0.000 2.406 72 N HA 0.092 4.833 4.740 0.001 0.000 0.251 72 N C 1.120 176.654 175.510 0.040 0.000 1.069 72 N CA -0.117 53.019 53.050 0.143 0.000 0.947 72 N CB 0.654 39.195 38.487 0.090 0.000 1.111 72 N HN 0.481 nan 8.380 nan 0.000 0.497 73 I N 0.228 120.736 120.570 -0.103 0.000 3.334 73 I HA 0.063 4.233 4.170 0.001 0.000 0.282 73 I C 0.226 176.261 176.117 -0.137 0.000 1.313 73 I CA 0.460 61.598 61.300 -0.269 0.000 1.396 73 I CB -0.121 37.473 38.000 -0.676 0.000 1.054 73 I HN 0.192 nan 8.210 nan 0.000 0.495 74 N N 0.647 119.316 118.700 -0.052 0.000 2.184 74 N HA 0.264 5.005 4.740 0.001 0.000 0.206 74 N C -0.449 175.067 175.510 0.011 0.000 1.151 74 N CA 0.260 53.297 53.050 -0.021 0.000 0.878 74 N CB 1.851 40.334 38.487 -0.007 0.000 1.014 74 N HN 0.174 nan 8.380 nan 0.000 0.512 75 V N 1.263 121.192 119.914 0.025 0.000 2.577 75 V HA 0.315 4.436 4.120 0.001 0.000 0.303 75 V C 0.048 176.173 176.094 0.051 0.000 1.042 75 V CA -0.918 61.404 62.300 0.037 0.000 0.872 75 V CB 2.578 34.422 31.823 0.034 0.000 0.998 75 V HN -0.278 nan 8.190 nan 0.000 0.423 76 V N 4.525 124.471 119.914 0.053 0.000 2.403 76 V HA 0.125 4.245 4.120 0.001 0.000 0.265 76 V C 1.136 177.242 176.094 0.019 0.000 1.034 76 V CA 0.382 62.710 62.300 0.046 0.000 1.036 76 V CB 0.297 32.139 31.823 0.031 0.000 1.032 76 V HN 1.018 nan 8.190 nan 0.000 0.478 77 E N 3.496 123.707 120.200 0.019 0.000 2.415 77 E HA 0.242 4.592 4.350 0.001 0.000 0.197 77 E C 1.696 178.293 176.600 -0.006 0.000 1.007 77 E CA 0.657 57.065 56.400 0.013 0.000 0.890 77 E CB 0.582 30.299 29.700 0.029 0.000 0.891 77 E HN 1.021 nan 8.360 nan 0.000 0.496 78 G N 1.308 110.091 108.800 -0.028 0.000 2.284 78 G HA2 -0.180 3.780 3.960 0.001 0.000 0.201 78 G HA3 -0.180 3.780 3.960 0.001 0.000 0.201 78 G C 0.661 175.530 174.900 -0.053 0.000 0.998 78 G CA -0.148 44.926 45.100 -0.045 0.000 0.651 78 G HN 0.129 nan 8.290 nan 0.000 0.489 79 N N 1.082 119.759 118.700 -0.038 0.000 2.204 79 N HA 0.209 4.950 4.740 0.001 0.000 0.219 79 N C -0.023 175.462 175.510 -0.042 0.000 1.151 79 N CA 0.244 53.275 53.050 -0.032 0.000 0.867 79 N CB 0.734 39.218 38.487 -0.003 0.000 1.043 79 N HN 0.577 nan 8.380 nan 0.000 0.516 80 E N 0.764 120.908 120.200 -0.092 0.000 2.349 80 E HA 0.270 4.621 4.350 0.001 0.000 0.265 80 E C -0.215 176.241 176.600 -0.239 0.000 1.064 80 E CA 0.071 56.399 56.400 -0.121 0.000 0.886 80 E CB 1.110 30.715 29.700 -0.158 0.000 1.036 80 E HN 0.004 nan 8.360 nan 0.000 0.413 81 Q N 1.514 121.242 119.800 -0.121 0.000 2.275 81 Q HA 0.339 4.679 4.340 0.001 0.000 0.266 81 Q C -1.236 174.850 176.000 0.144 0.000 1.002 81 Q CA -0.225 55.522 55.803 -0.093 0.000 0.761 81 Q CB 1.398 30.127 28.738 -0.014 0.000 1.255 81 Q HN 0.506 nan 8.270 nan 0.000 0.446 82 F N 4.305 124.239 119.950 -0.026 0.000 2.361 82 F HA 0.539 5.067 4.527 0.001 0.000 0.364 82 F C 0.135 175.913 175.800 -0.037 0.000 1.120 82 F CA -0.872 57.107 58.000 -0.036 0.000 1.102 82 F CB 0.900 39.877 39.000 -0.039 0.000 1.183 82 F HN 0.263 nan 8.300 nan 0.000 0.476 83 I N 2.157 122.811 120.570 0.140 0.000 2.498 83 I HA 0.234 4.405 4.170 0.001 0.000 0.290 83 I C -0.238 175.882 176.117 0.005 0.000 1.032 83 I CA -0.625 60.705 61.300 0.050 0.000 1.073 83 I CB 2.147 40.160 38.000 0.020 0.000 1.251 83 I HN 0.396 nan 8.210 nan 0.000 0.426 84 S N 3.483 119.175 115.700 -0.013 0.000 2.580 84 S HA 0.515 4.986 4.470 0.001 0.000 0.274 84 S C 0.229 174.797 174.600 -0.055 0.000 1.329 84 S CA -0.634 57.544 58.200 -0.036 0.000 1.036 84 S CB 1.272 64.451 63.200 -0.035 0.000 0.919 84 S HN 0.688 nan 8.310 nan 0.000 0.515 85 A N 1.768 124.553 122.820 -0.059 0.000 2.366 85 A HA 0.454 4.774 4.320 0.001 0.000 0.272 85 A C 1.121 178.661 177.584 -0.074 0.000 1.135 85 A CA -0.396 51.596 52.037 -0.074 0.000 0.804 85 A CB 0.239 19.208 19.000 -0.052 0.000 1.064 85 A HN 0.884 nan 8.150 nan 0.000 0.499 86 S N 1.293 116.929 115.700 -0.106 0.000 2.492 86 S HA 0.248 4.718 4.470 0.001 0.000 0.218 86 S C 0.471 175.029 174.600 -0.069 0.000 1.016 86 S CA 0.394 58.541 58.200 -0.088 0.000 0.916 86 S CB 0.000 63.133 63.200 -0.112 0.000 0.791 86 S HN 0.732 nan 8.310 nan 0.000 0.513 87 K N 0.285 120.635 120.400 -0.083 0.000 2.557 87 K HA 0.522 4.843 4.320 0.001 0.000 0.261 87 K C -1.871 174.745 176.600 0.025 0.000 0.932 87 K CA -0.278 55.996 56.287 -0.022 0.000 0.829 87 K CB 2.027 34.507 32.500 -0.034 0.000 1.358 87 K HN 0.100 nan 8.250 nan 0.000 0.430 88 S N 2.948 118.714 115.700 0.110 0.000 2.521 88 S HA 0.606 5.076 4.470 0.001 0.000 0.295 88 S C -0.887 173.833 174.600 0.200 0.000 1.098 88 S CA -0.679 57.629 58.200 0.181 0.000 0.999 88 S CB 0.899 64.252 63.200 0.254 0.000 1.034 88 S HN 0.451 nan 8.310 nan 0.000 0.483 89 I N 2.712 123.422 120.570 0.233 0.000 2.493 89 I HA 0.308 4.479 4.170 0.001 0.000 0.279 89 I C -0.614 175.663 176.117 0.267 0.000 1.045 89 I CA -0.741 60.701 61.300 0.237 0.000 1.106 89 I CB 1.521 39.685 38.000 0.274 0.000 1.216 89 I HN 0.255 nan 8.210 nan 0.000 0.459 90 V N 4.946 124.944 119.914 0.139 0.000 2.686 90 V HA 0.075 4.196 4.120 0.001 0.000 0.295 90 V C 0.742 176.893 176.094 0.095 0.000 1.055 90 V CA -0.344 61.999 62.300 0.072 0.000 1.050 90 V CB 0.934 32.711 31.823 -0.078 0.000 0.984 90 V HN 0.609 nan 8.190 nan 0.000 0.482 91 H N 7.796 126.800 119.070 -0.111 0.000 3.064 91 H HA 0.017 4.573 4.556 0.001 0.000 0.329 91 H C -1.380 173.831 175.328 -0.195 0.000 1.020 91 H CA -0.959 54.837 56.048 -0.421 0.000 1.402 91 H CB 1.519 30.910 29.762 -0.619 0.000 1.379 91 H HN 0.422 nan 8.280 nan 0.000 0.594 92 P HA -0.110 nan 4.420 nan 0.000 0.218 92 P C 0.593 177.884 177.300 -0.016 0.000 1.146 92 P CA 1.035 63.998 63.100 -0.228 0.000 0.813 92 P CB 0.401 31.921 31.700 -0.301 0.000 0.778 93 S N -2.080 113.752 115.700 0.220 0.000 2.602 93 S HA 0.106 4.576 4.470 0.001 0.000 0.240 93 S C 0.231 174.932 174.600 0.167 0.000 0.992 93 S CA -0.673 57.644 58.200 0.195 0.000 0.971 93 S CB -0.814 62.502 63.200 0.194 0.000 0.855 93 S HN 0.195 nan 8.310 nan 0.000 0.481 94 Y N 3.362 123.705 120.300 0.071 0.000 2.717 94 Y HA 0.122 4.672 4.550 0.001 0.000 0.330 94 Y C 0.260 176.147 175.900 -0.022 0.000 1.217 94 Y CA 0.249 58.344 58.100 -0.007 0.000 1.506 94 Y CB 0.340 38.797 38.460 -0.004 0.000 1.268 94 Y HN 0.085 nan 8.280 nan 0.000 0.561 95 N N 3.864 122.143 118.700 -0.702 0.000 2.524 95 N HA 0.041 4.781 4.740 0.001 0.000 0.261 95 N C 0.138 175.096 175.510 -0.920 0.000 0.998 95 N CA 0.162 52.831 53.050 -0.635 0.000 0.915 95 N CB 1.422 39.724 38.487 -0.309 0.000 1.187 95 N HN 0.820 nan 8.380 nan 0.000 0.507 96 S N 2.678 117.819 115.700 -0.931 0.000 2.469 96 S HA -0.088 4.383 4.470 0.001 0.000 0.238 96 S C 1.153 175.565 174.600 -0.313 0.000 0.998 96 S CA 0.791 58.655 58.200 -0.559 0.000 0.957 96 S CB -0.237 62.834 63.200 -0.215 0.000 0.764 96 S HN 0.637 nan 8.310 nan 0.000 0.514 97 N N 1.323 119.845 118.700 -0.297 0.000 2.171 97 N HA -0.046 4.695 4.740 0.001 0.000 0.184 97 N C 1.719 177.060 175.510 -0.281 0.000 1.021 97 N CA 1.609 54.518 53.050 -0.234 0.000 0.854 97 N CB -0.145 38.230 38.487 -0.186 0.000 0.994 97 N HN 0.741 nan 8.380 nan 0.000 0.426 98 T N -2.070 112.304 114.554 -0.300 0.000 2.985 98 T HA 0.293 4.644 4.350 0.001 0.000 0.254 98 T C 0.761 175.231 174.700 -0.384 0.000 1.021 98 T CA -0.252 61.647 62.100 -0.336 0.000 0.957 98 T CB 0.247 68.981 68.868 -0.224 0.000 1.047 98 T HN 0.125 nan 8.240 nan 0.000 0.511 99 L N 0.842 121.878 121.223 -0.312 0.000 4.140 99 L HA -0.167 4.174 4.340 0.001 0.000 0.406 99 L C 0.244 177.121 176.870 0.012 0.000 1.175 99 L CA 0.108 54.863 54.840 -0.143 0.000 0.939 99 L CB -2.323 39.575 42.059 -0.269 0.000 2.105 99 L HN 0.605 nan 8.230 nan 0.000 0.803 100 N N 1.205 119.876 118.700 -0.050 0.000 2.513 100 N HA 0.136 4.877 4.740 0.001 0.000 0.268 100 N C 0.513 176.065 175.510 0.069 0.000 1.180 100 N CA 0.487 53.551 53.050 0.023 0.000 0.948 100 N CB 0.285 38.758 38.487 -0.023 0.000 1.083 100 N HN 0.358 nan 8.380 nan 0.000 0.455 101 N N 1.225 119.967 118.700 0.071 0.000 2.756 101 N HA -0.196 4.544 4.740 0.001 0.000 0.248 101 N C -1.538 173.953 175.510 -0.031 0.000 1.062 101 N CA 0.268 53.258 53.050 -0.099 0.000 0.696 101 N CB -0.780 37.554 38.487 -0.255 0.000 0.946 101 N HN 0.603 nan 8.380 nan 0.000 0.548 102 D N 1.381 121.818 120.400 0.062 0.000 2.608 102 D HA 0.362 5.003 4.640 0.001 0.000 0.224 102 D C -0.372 175.866 176.300 -0.103 0.000 1.123 102 D CA 0.142 54.182 54.000 0.067 0.000 1.030 102 D CB 0.024 40.961 40.800 0.227 0.000 1.093 102 D HN 0.483 nan 8.370 nan 0.000 0.497 103 I N 1.718 122.154 120.570 -0.224 0.000 2.827 103 I HA 0.469 4.640 4.170 0.001 0.000 0.298 103 I C -1.832 174.269 176.117 -0.027 0.000 1.235 103 I CA -0.966 60.241 61.300 -0.155 0.000 1.021 103 I CB 1.847 39.654 38.000 -0.322 0.000 1.259 103 I HN 0.179 nan 8.210 nan 0.000 0.427 104 M N 7.307 126.970 119.600 0.104 0.000 2.465 104 M HA 0.527 5.008 4.480 0.001 0.000 0.284 104 M C -2.389 174.057 176.300 0.244 0.000 1.212 104 M CA -0.630 54.795 55.300 0.208 0.000 0.910 104 M CB 2.334 34.997 32.600 0.105 0.000 1.725 104 M HN 0.554 nan 8.290 nan 0.000 0.477 105 L N 4.338 125.735 121.223 0.290 0.000 2.334 105 L HA 0.677 5.018 4.340 0.001 0.000 0.276 105 L C -1.096 175.966 176.870 0.319 0.000 1.014 105 L CA -0.761 54.244 54.840 0.274 0.000 0.815 105 L CB 2.157 44.312 42.059 0.160 0.000 1.268 105 L HN 0.675 nan 8.230 nan 0.000 0.428 106 I N 2.804 123.555 120.570 0.303 0.000 2.466 106 I HA 0.354 4.525 4.170 0.001 0.000 0.289 106 I C -0.450 175.635 176.117 -0.053 0.000 1.026 106 I CA -0.625 60.754 61.300 0.132 0.000 1.078 106 I CB 2.088 40.130 38.000 0.070 0.000 1.249 106 I HN 0.494 nan 8.210 nan 0.000 0.429 107 K N 6.992 127.154 120.400 -0.397 0.000 2.185 107 K HA 0.596 4.917 4.320 0.001 0.000 0.269 107 K C -0.998 175.318 176.600 -0.472 0.000 0.987 107 K CA -0.582 55.147 56.287 -0.929 0.000 0.865 107 K CB 1.183 32.861 32.500 -1.371 0.000 1.090 107 K HN 0.568 nan 8.250 nan 0.000 0.450 108 L N 4.565 125.540 121.223 -0.413 0.000 2.395 108 L HA 0.186 4.526 4.340 0.001 0.000 0.269 108 L C 1.478 178.229 176.870 -0.199 0.000 1.133 108 L CA -0.298 54.408 54.840 -0.223 0.000 0.812 108 L CB 0.894 42.864 42.059 -0.148 0.000 1.125 108 L HN 0.744 nan 8.230 nan 0.000 0.452 109 K N 0.692 121.016 120.400 -0.127 0.000 2.097 109 K HA -0.080 4.241 4.320 0.001 0.000 0.206 109 K C 0.467 177.017 176.600 -0.084 0.000 1.049 109 K CA 1.164 57.393 56.287 -0.098 0.000 0.933 109 K CB 0.100 32.562 32.500 -0.064 0.000 0.717 109 K HN 0.763 nan 8.250 nan 0.000 0.442 110 S N -0.777 114.880 115.700 -0.072 0.000 2.548 110 S HA 0.631 5.102 4.470 0.001 0.000 0.286 110 S C -0.655 173.913 174.600 -0.054 0.000 1.098 110 S CA -1.199 56.969 58.200 -0.053 0.000 0.930 110 S CB 2.121 65.301 63.200 -0.033 0.000 1.070 110 S HN 0.156 nan 8.310 nan 0.000 0.480 111 A N 1.839 124.634 122.820 -0.042 0.000 2.511 111 A HA 0.633 4.954 4.320 0.001 0.000 0.242 111 A C 0.835 178.412 177.584 -0.012 0.000 1.069 111 A CA 0.021 52.041 52.037 -0.028 0.000 0.763 111 A CB -0.610 18.385 19.000 -0.009 0.000 1.001 111 A HN 1.660 nan 8.150 nan 0.000 0.498 112 A N 2.261 125.081 122.820 -0.001 0.000 2.366 112 A HA 0.532 4.853 4.320 0.001 0.000 0.249 112 A C 0.637 178.229 177.584 0.013 0.000 1.084 112 A CA -0.125 51.918 52.037 0.010 0.000 0.794 112 A CB 0.093 19.108 19.000 0.025 0.000 1.034 112 A HN 0.928 nan 8.150 nan 0.000 0.491 113 S N 1.196 116.902 115.700 0.010 0.000 2.411 113 S HA 0.393 4.864 4.470 0.001 0.000 0.294 113 S C -0.120 174.491 174.600 0.017 0.000 1.115 113 S CA -0.315 57.891 58.200 0.009 0.000 1.071 113 S CB -0.084 63.116 63.200 -0.001 0.000 0.967 113 S HN 0.476 nan 8.310 nan 0.000 0.488 114 L N 5.603 126.840 121.223 0.024 0.000 2.367 114 L HA 0.431 4.771 4.340 0.001 0.000 0.275 114 L C 0.791 177.676 176.870 0.025 0.000 1.129 114 L CA -0.191 54.667 54.840 0.031 0.000 0.839 114 L CB 0.034 42.115 42.059 0.038 0.000 1.133 114 L HN 0.761 nan 8.230 nan 0.000 0.453 115 N N -0.005 118.711 118.700 0.027 0.000 3.449 115 N HA 0.124 4.864 4.740 0.001 0.000 0.312 115 N C 0.366 175.891 175.510 0.025 0.000 1.582 115 N CA -0.307 52.755 53.050 0.021 0.000 0.850 115 N CB 0.984 39.478 38.487 0.012 0.000 1.822 115 N HN 0.382 nan 8.380 nan 0.000 0.577 116 S N -0.192 115.519 115.700 0.019 0.000 2.442 116 S HA -0.077 4.394 4.470 0.001 0.000 0.236 116 S C 1.377 175.988 174.600 0.019 0.000 1.007 116 S CA 0.736 58.948 58.200 0.020 0.000 0.965 116 S CB -0.399 62.809 63.200 0.015 0.000 0.773 116 S HN 0.534 nan 8.310 nan 0.000 0.504 117 R N -0.059 120.451 120.500 0.016 0.000 2.308 117 R HA 0.376 4.717 4.340 0.001 0.000 0.202 117 R C -0.735 175.577 176.300 0.020 0.000 0.898 117 R CA 0.100 56.208 56.100 0.013 0.000 1.046 117 R CB 0.809 31.116 30.300 0.012 0.000 1.026 117 R HN 0.240 nan 8.270 nan 0.000 0.512 118 V N 1.230 121.162 119.914 0.030 0.000 2.398 118 V HA 0.640 4.761 4.120 0.001 0.000 0.282 118 V C -0.733 175.396 176.094 0.059 0.000 1.014 118 V CA -0.729 61.598 62.300 0.045 0.000 0.838 118 V CB 1.289 33.137 31.823 0.041 0.000 1.018 118 V HN 0.209 nan 8.190 nan 0.000 0.432 119 A N 3.569 126.439 122.820 0.084 0.000 2.527 119 A HA 0.973 5.293 4.320 0.001 0.000 0.293 119 A C -0.062 177.616 177.584 0.156 0.000 1.117 119 A CA -0.431 51.669 52.037 0.106 0.000 0.723 119 A CB 2.054 21.117 19.000 0.106 0.000 1.313 119 A HN 0.879 nan 8.150 nan 0.000 0.411 120 S N -0.096 115.682 115.700 0.131 0.000 2.646 120 S HA 0.700 5.170 4.470 0.001 0.000 0.276 120 S C -0.306 174.357 174.600 0.105 0.000 1.222 120 S CA -0.389 57.888 58.200 0.129 0.000 1.014 120 S CB 1.092 64.345 63.200 0.089 0.000 0.991 120 S HN 1.168 nan 8.310 nan 0.000 0.533 121 I N 1.182 121.769 120.570 0.029 0.000 2.460 121 I HA 0.472 4.643 4.170 0.001 0.000 0.298 121 I C -0.154 175.911 176.117 -0.087 0.000 0.989 121 I CA -0.270 60.944 61.300 -0.144 0.000 1.173 121 I CB 1.822 39.523 38.000 -0.498 0.000 1.338 121 I HN 0.778 nan 8.210 nan 0.000 0.456 122 S N 6.663 122.311 115.700 -0.086 0.000 2.565 122 S HA 0.467 4.938 4.470 0.001 0.000 0.276 122 S C -0.056 174.514 174.600 -0.049 0.000 1.326 122 S CA -0.546 57.625 58.200 -0.049 0.000 1.045 122 S CB 0.380 63.558 63.200 -0.038 0.000 0.918 122 S HN 0.479 nan 8.310 nan 0.000 0.505 123 L N 3.315 124.523 121.223 -0.025 0.000 2.418 123 L HA 0.347 4.687 4.340 0.001 0.000 0.265 123 L C -2.103 174.762 176.870 -0.008 0.000 1.143 123 L CA -2.052 52.783 54.840 -0.008 0.000 0.809 123 L CB 0.133 42.194 42.059 0.003 0.000 1.124 123 L HN 0.358 nan 8.230 nan 0.000 0.456 124 P HA 0.144 nan 4.420 nan 0.000 0.274 124 P C -0.622 176.677 177.300 -0.001 0.000 1.237 124 P CA -0.382 62.716 63.100 -0.004 0.000 0.793 124 P CB 0.737 32.440 31.700 0.004 0.000 0.977 128 c N 1.569 120.146 118.600 -0.039 0.000 2.639 128 c HA 0.847 5.418 4.570 0.001 0.000 0.360 128 c C 1.334 175.369 174.090 -0.092 0.000 1.351 128 c CA 0.248 56.540 56.329 -0.062 0.000 2.408 128 c CB -0.083 42.393 42.510 -0.057 0.000 2.517 128 c HN 1.145 nan 8.230 nan 0.000 0.696 129 A N 1.412 124.143 122.820 -0.149 0.000 2.312 129 A HA 0.671 4.992 4.320 0.001 0.000 0.326 129 A C 0.273 177.752 177.584 -0.176 0.000 1.172 129 A CA -0.230 51.706 52.037 -0.168 0.000 0.821 129 A CB 0.542 19.407 19.000 -0.225 0.000 1.166 129 A HN 1.067 nan 8.150 nan 0.000 0.493 133 G N 0.372 109.123 108.800 -0.082 0.000 2.284 133 G HA2 -0.060 3.900 3.960 0.001 0.000 0.216 133 G HA3 -0.060 3.900 3.960 0.001 0.000 0.216 133 G C 0.578 175.433 174.900 -0.075 0.000 1.009 133 G CA 0.518 45.577 45.100 -0.069 0.000 0.625 133 G HN 1.769 nan 8.290 nan 0.000 0.501 134 T N 3.508 118.007 114.554 -0.091 0.000 2.934 134 T HA 0.406 4.757 4.350 0.001 0.000 0.306 134 T C 0.279 174.927 174.700 -0.088 0.000 1.042 134 T CA 0.351 62.398 62.100 -0.089 0.000 1.145 134 T CB 1.091 69.889 68.868 -0.116 0.000 0.982 134 T HN 0.336 nan 8.240 nan 0.000 0.544 135 Q N 1.259 121.024 119.800 -0.059 0.000 2.261 135 Q HA 0.411 4.751 4.340 0.001 0.000 0.252 135 Q C -0.583 175.393 176.000 -0.041 0.000 0.915 135 Q CA -0.213 55.566 55.803 -0.041 0.000 0.915 135 Q CB 1.327 30.060 28.738 -0.008 0.000 1.204 135 Q HN 0.724 nan 8.270 nan 0.000 0.421 136 c N 1.907 120.486 118.600 -0.036 0.000 2.889 136 c HA 0.601 5.172 4.570 0.001 0.000 0.307 136 c C -0.592 173.501 174.090 0.006 0.000 1.251 136 c CA -0.889 55.421 56.329 -0.030 0.000 1.593 136 c CB 1.472 43.940 42.510 -0.069 0.000 2.104 136 c HN 0.756 nan 8.230 nan 0.000 0.476 137 L N 2.604 123.841 121.223 0.024 0.000 2.287 137 L HA 0.730 5.071 4.340 0.001 0.000 0.287 137 L C -0.819 176.071 176.870 0.034 0.000 1.022 137 L CA -0.008 54.861 54.840 0.048 0.000 0.814 137 L CB 0.422 42.532 42.059 0.086 0.000 1.217 137 L HN 0.586 nan 8.230 nan 0.000 0.420 138 I N 4.251 124.827 120.570 0.009 0.000 2.433 138 I HA 0.590 4.761 4.170 0.001 0.000 0.292 138 I C -0.356 175.739 176.117 -0.037 0.000 1.001 138 I CA -0.391 60.915 61.300 0.011 0.000 1.119 138 I CB 1.977 39.990 38.000 0.022 0.000 1.289 138 I HN 0.723 nan 8.210 nan 0.000 0.438 139 S N 3.415 119.091 115.700 -0.041 0.000 2.569 139 S HA 1.009 5.479 4.470 0.001 0.000 0.280 139 S C -0.496 174.004 174.600 -0.167 0.000 1.111 139 S CA -0.797 57.307 58.200 -0.161 0.000 0.887 139 S CB 2.563 65.629 63.200 -0.225 0.000 1.095 139 S HN 1.084 nan 8.310 nan 0.000 0.476 140 G N -0.204 108.413 108.800 -0.305 0.000 2.328 140 G HA2 0.410 4.371 3.960 0.001 0.000 0.295 140 G HA3 0.410 4.371 3.960 0.001 0.000 0.295 140 G C -1.374 173.332 174.900 -0.324 0.000 1.413 140 G CA -0.811 44.141 45.100 -0.248 0.000 0.817 140 G HN 0.641 nan 8.290 nan 0.000 0.546 141 W N 1.232 122.500 121.300 -0.055 0.000 3.067 141 W HA 0.383 5.044 4.660 0.001 0.000 0.417 141 W C 1.057 177.620 176.519 0.072 0.000 1.029 141 W CA -0.140 57.146 57.345 -0.098 0.000 1.992 141 W CB 0.885 30.113 29.460 -0.386 0.000 1.122 141 W HN 0.797 nan 8.180 nan 0.000 0.681 142 G N 1.206 110.176 108.800 0.284 0.000 2.653 142 G HA2 -0.063 3.897 3.960 0.001 0.000 0.265 142 G HA3 -0.063 3.897 3.960 0.001 0.000 0.265 142 G C -0.009 174.948 174.900 0.096 0.000 1.237 142 G CA -0.433 44.859 45.100 0.320 0.000 0.946 142 G HN 0.015 nan 8.290 nan 0.000 0.522 143 N N -0.984 117.630 118.700 -0.143 0.000 2.356 143 N HA -0.014 4.726 4.740 0.001 0.000 0.252 143 N C 1.543 176.918 175.510 -0.224 0.000 1.241 143 N CA 0.914 53.629 53.050 -0.560 0.000 0.861 143 N CB 0.860 39.050 38.487 -0.496 0.000 1.075 143 N HN 0.468 nan 8.380 nan 0.000 0.461 144 T N -0.653 113.774 114.554 -0.212 0.000 3.040 144 T HA 0.199 4.550 4.350 0.001 0.000 0.250 144 T C 0.303 174.955 174.700 -0.080 0.000 1.058 144 T CA 0.065 62.103 62.100 -0.102 0.000 0.988 144 T CB 0.127 68.953 68.868 -0.071 0.000 0.993 144 T HN 0.191 nan 8.240 nan 0.000 0.519 145 K N 1.629 121.967 120.400 -0.103 0.000 2.130 145 K HA 0.460 4.781 4.320 0.001 0.000 0.268 145 K C 1.024 177.600 176.600 -0.039 0.000 0.983 145 K CA -0.296 55.954 56.287 -0.062 0.000 0.893 145 K CB 1.811 34.273 32.500 -0.062 0.000 1.066 145 K HN 0.101 nan 8.250 nan 0.000 0.450 146 S N 1.006 116.695 115.700 -0.018 0.000 2.388 146 S HA -0.010 4.460 4.470 0.001 0.000 0.223 146 S C 0.369 174.972 174.600 0.004 0.000 1.034 146 S CA 0.640 58.839 58.200 -0.001 0.000 0.963 146 S CB 0.274 63.476 63.200 0.004 0.000 0.827 146 S HN 0.497 nan 8.310 nan 0.000 0.481 147 S N 1.020 116.720 115.700 0.000 0.000 2.062 147 S HA 0.699 5.169 4.470 0.001 0.000 0.163 147 S C -0.046 174.556 174.600 0.002 0.000 1.612 147 S CA -0.243 57.961 58.200 0.006 0.000 1.251 147 S CB 0.691 63.896 63.200 0.008 0.000 1.174 147 S HN 0.812 nan 8.310 nan 0.000 0.428 148 G N 0.635 109.434 108.800 -0.002 0.000 2.367 148 G HA2 0.417 4.378 3.960 0.001 0.000 0.272 148 G HA3 0.417 4.378 3.960 0.001 0.000 0.272 148 G C -1.518 173.371 174.900 -0.017 0.000 1.271 148 G CA -0.524 44.575 45.100 -0.002 0.000 0.893 148 G HN 0.205 nan 8.290 nan 0.000 0.485 149 T N 0.214 114.757 114.554 -0.018 0.000 2.991 149 T HA 0.709 5.059 4.350 0.001 0.000 0.303 149 T C -1.056 173.610 174.700 -0.056 0.000 1.015 149 T CA 0.064 62.138 62.100 -0.044 0.000 1.007 149 T CB 1.444 70.348 68.868 0.060 0.000 1.034 149 T HN 1.338 nan 8.240 nan 0.000 0.446 150 S N 2.777 118.363 115.700 -0.190 0.000 2.599 150 S HA 0.480 4.950 4.470 0.001 0.000 0.269 150 S C -1.928 172.527 174.600 -0.241 0.000 1.135 150 S CA -0.593 57.543 58.200 -0.108 0.000 1.027 150 S CB 0.342 63.507 63.200 -0.058 0.000 1.129 150 S HN 0.555 nan 8.310 nan 0.000 0.458 151 Y N 5.035 125.367 120.300 0.054 0.000 2.335 151 Y HA 0.499 5.050 4.550 0.001 0.000 0.339 151 Y C -1.537 174.406 175.900 0.071 0.000 0.987 151 Y CA -1.465 56.677 58.100 0.071 0.000 1.140 151 Y CB 1.117 39.625 38.460 0.079 0.000 1.173 151 Y HN 0.487 nan 8.280 nan 0.000 0.486 152 P HA 0.158 nan 4.420 nan 0.000 0.276 152 P C -0.538 176.895 177.300 0.222 0.000 1.244 152 P CA -0.283 62.914 63.100 0.161 0.000 0.801 152 P CB 1.809 33.575 31.700 0.110 0.000 1.006 153 D N -0.467 120.041 120.400 0.180 0.000 2.366 153 D HA 0.054 4.694 4.640 0.001 0.000 0.205 153 D C 0.715 177.187 176.300 0.286 0.000 1.022 153 D CA 0.567 54.667 54.000 0.167 0.000 0.868 153 D CB 0.530 41.385 40.800 0.092 0.000 0.953 153 D HN 0.253 nan 8.370 nan 0.000 0.514 154 V N -0.317 119.755 119.914 0.264 0.000 2.713 154 V HA 0.438 4.559 4.120 0.001 0.000 0.307 154 V C 0.042 176.176 176.094 0.066 0.000 1.052 154 V CA -1.262 61.179 62.300 0.236 0.000 0.967 154 V CB 1.976 33.858 31.823 0.099 0.000 1.019 154 V HN -0.160 nan 8.190 nan 0.000 0.459 155 L N 3.592 124.711 121.223 -0.174 0.000 2.455 155 L HA 0.393 4.733 4.340 0.001 0.000 0.272 155 L C 0.226 176.837 176.870 -0.432 0.000 1.174 155 L CA 0.703 55.101 54.840 -0.737 0.000 0.869 155 L CB -0.037 41.552 42.059 -0.783 0.000 1.130 155 L HN 0.730 nan 8.230 nan 0.000 0.474 156 K N 4.021 124.152 120.400 -0.449 0.000 2.156 156 K HA 0.487 4.808 4.320 0.001 0.000 0.254 156 K C -0.988 175.362 176.600 -0.417 0.000 0.950 156 K CA -0.411 55.671 56.287 -0.341 0.000 0.849 156 K CB 1.654 34.019 32.500 -0.225 0.000 1.100 156 K HN 0.609 nan 8.250 nan 0.000 0.434 157 c N 1.881 120.123 118.600 -0.598 0.000 2.614 157 c HA 0.718 5.289 4.570 0.001 0.000 0.320 157 c C -0.903 172.793 174.090 -0.657 0.000 1.200 157 c CA -0.781 55.130 56.329 -0.697 0.000 1.700 157 c CB 1.141 43.079 42.510 -0.954 0.000 2.275 157 c HN 0.755 nan 8.230 nan 0.000 0.492 158 L N 2.635 123.685 121.223 -0.287 0.000 2.562 158 L HA 0.471 4.811 4.340 0.001 0.000 0.266 158 L C -1.108 175.813 176.870 0.084 0.000 0.949 158 L CA -0.163 54.654 54.840 -0.039 0.000 0.879 158 L CB 1.024 43.084 42.059 0.001 0.000 1.278 158 L HN 0.638 nan 8.230 nan 0.000 0.404 159 K N 4.260 124.777 120.400 0.196 0.000 2.227 159 K HA 0.885 5.206 4.320 0.001 0.000 0.280 159 K C -0.791 175.939 176.600 0.217 0.000 1.041 159 K CA -0.320 56.073 56.287 0.177 0.000 0.905 159 K CB 1.678 34.291 32.500 0.189 0.000 1.068 159 K HN 0.721 nan 8.250 nan 0.000 0.470 160 A N 4.160 127.046 122.820 0.110 0.000 2.549 160 A HA 0.630 4.950 4.320 0.001 0.000 0.297 160 A C -2.821 174.691 177.584 -0.121 0.000 1.061 160 A CA -1.467 50.575 52.037 0.009 0.000 0.690 160 A CB 1.651 20.666 19.000 0.026 0.000 1.287 160 A HN 0.454 nan 8.150 nan 0.000 0.402 161 P HA 0.509 nan 4.420 nan 0.000 0.283 161 P C -0.742 176.461 177.300 -0.161 0.000 1.271 161 P CA -0.448 62.539 63.100 -0.188 0.000 0.841 161 P CB 0.962 32.543 31.700 -0.199 0.000 1.122 162 I N 1.932 122.425 120.570 -0.129 0.000 2.416 162 I HA 0.207 4.377 4.170 0.001 0.000 0.288 162 I C 0.876 176.953 176.117 -0.067 0.000 1.051 162 I CA -0.359 60.882 61.300 -0.097 0.000 1.375 162 I CB -0.304 37.568 38.000 -0.213 0.000 1.407 162 I HN 0.240 nan 8.210 nan 0.000 0.516 163 L N 5.164 126.385 121.223 -0.004 0.000 2.360 163 L HA 0.356 4.696 4.340 0.001 0.000 0.271 163 L C 0.828 177.708 176.870 0.017 0.000 1.057 163 L CA -0.646 54.189 54.840 -0.007 0.000 0.803 163 L CB 1.345 43.407 42.059 0.006 0.000 1.207 163 L HN 0.688 nan 8.230 nan 0.000 0.445 164 S N -0.717 114.985 115.700 0.003 0.000 2.576 164 S HA 0.057 4.527 4.470 0.001 0.000 0.276 164 S C 0.427 175.049 174.600 0.036 0.000 1.339 164 S CA -0.740 57.466 58.200 0.012 0.000 1.039 164 S CB 1.135 64.335 63.200 0.001 0.000 0.902 164 S HN 0.575 nan 8.310 nan 0.000 0.516 165 D N 1.950 122.378 120.400 0.047 0.000 2.123 165 D HA -0.131 4.509 4.640 0.001 0.000 0.196 165 D C 2.343 178.672 176.300 0.048 0.000 0.992 165 D CA 1.991 56.029 54.000 0.064 0.000 0.833 165 D CB -0.738 40.101 40.800 0.066 0.000 0.954 165 D HN 0.751 nan 8.370 nan 0.000 0.455 166 S N 0.419 116.139 115.700 0.032 0.000 2.359 166 S HA -0.207 4.264 4.470 0.001 0.000 0.224 166 S C 2.138 176.748 174.600 0.017 0.000 1.035 166 S CA 1.966 60.180 58.200 0.023 0.000 1.018 166 S CB -0.745 62.464 63.200 0.015 0.000 0.876 166 S HN 0.315 nan 8.310 nan 0.000 0.448 167 S N 0.536 116.243 115.700 0.011 0.000 2.402 167 S HA -0.101 4.369 4.470 0.001 0.000 0.229 167 S C 2.127 176.726 174.600 -0.003 0.000 1.021 167 S CA 0.759 58.961 58.200 0.002 0.000 0.974 167 S CB -1.315 61.884 63.200 -0.002 0.000 0.800 167 S HN 0.701 nan 8.310 nan 0.000 0.484 168 c N 2.256 120.863 118.600 0.012 0.000 2.473 168 c HA 0.071 4.641 4.570 0.001 0.000 0.279 168 c C 2.714 176.799 174.090 -0.010 0.000 1.250 168 c CA 1.244 57.578 56.329 0.008 0.000 1.713 168 c CB -1.158 41.386 42.510 0.056 0.000 2.066 168 c HN 0.676 nan 8.230 nan 0.000 0.474 169 K N 0.627 121.046 120.400 0.032 0.000 2.063 169 K HA -0.156 4.165 4.320 0.001 0.000 0.208 169 K C 2.374 178.976 176.600 0.003 0.000 1.048 169 K CA 1.771 58.083 56.287 0.043 0.000 0.928 169 K CB -0.440 32.099 32.500 0.065 0.000 0.713 169 K HN 0.554 nan 8.250 nan 0.000 0.442 170 S N 0.661 116.360 115.700 -0.002 0.000 2.356 170 S HA -0.155 4.316 4.470 0.001 0.000 0.223 170 S C 2.093 176.673 174.600 -0.033 0.000 1.032 170 S CA 1.306 59.500 58.200 -0.010 0.000 1.005 170 S CB -0.188 63.009 63.200 -0.005 0.000 0.867 170 S HN 0.374 nan 8.310 nan 0.000 0.449 171 A N 0.693 123.481 122.820 -0.053 0.000 1.930 171 A HA 0.066 4.386 4.320 0.001 0.000 0.215 171 A C 2.368 179.869 177.584 -0.139 0.000 1.176 171 A CA 1.753 53.743 52.037 -0.077 0.000 0.632 171 A CB -0.696 18.262 19.000 -0.069 0.000 0.819 171 A HN 0.778 nan 8.150 nan 0.000 0.445 172 S N -2.879 112.682 115.700 -0.231 0.000 2.492 172 S HA 0.186 4.657 4.470 0.001 0.000 0.218 172 S C 0.844 175.272 174.600 -0.287 0.000 1.016 172 S CA 0.921 58.851 58.200 -0.449 0.000 0.916 172 S CB 0.021 62.560 63.200 -1.103 0.000 0.791 172 S HN 0.776 nan 8.310 nan 0.000 0.513 173 S N -0.056 115.584 115.700 -0.100 0.000 3.361 173 S HA -0.172 4.299 4.470 0.001 0.000 0.288 173 S C -0.084 174.620 174.600 0.173 0.000 1.269 173 S CA 0.376 58.594 58.200 0.029 0.000 0.976 173 S CB -2.416 60.801 63.200 0.029 0.000 1.162 173 S HN 0.784 nan 8.310 nan 0.000 0.643 174 Y N 0.768 121.129 120.300 0.101 0.000 2.480 174 Y HA 0.218 4.769 4.550 0.001 0.000 0.338 174 Y C 1.098 177.094 175.900 0.159 0.000 1.220 174 Y CA -0.742 57.465 58.100 0.177 0.000 1.430 174 Y CB 0.375 38.956 38.460 0.201 0.000 1.311 174 Y HN 0.183 nan 8.280 nan 0.000 0.575 175 I N 5.203 125.972 120.570 0.331 0.000 2.287 175 I HA 0.127 4.297 4.170 0.001 0.000 0.290 175 I C -0.247 176.010 176.117 0.233 0.000 1.069 175 I CA -0.263 61.151 61.300 0.190 0.000 1.237 175 I CB -0.098 37.950 38.000 0.079 0.000 1.418 175 I HN 0.371 nan 8.210 nan 0.000 0.481 176 I N 5.681 126.383 120.570 0.221 0.000 2.493 176 I HA 0.327 4.498 4.170 0.001 0.000 0.298 176 I C 0.886 177.089 176.117 0.143 0.000 0.998 176 I CA -0.366 61.064 61.300 0.218 0.000 1.137 176 I CB 2.020 40.137 38.000 0.196 0.000 1.310 176 I HN 0.472 nan 8.210 nan 0.000 0.445 177 T N 0.615 115.250 114.554 0.135 0.000 2.923 177 T HA 0.251 4.602 4.350 0.001 0.000 0.281 177 T C 1.170 175.928 174.700 0.095 0.000 0.995 177 T CA -0.165 61.991 62.100 0.094 0.000 0.985 177 T CB 1.194 70.107 68.868 0.075 0.000 1.114 177 T HN 0.595 nan 8.240 nan 0.000 0.548 178 S N 0.210 115.950 115.700 0.067 0.000 2.547 178 S HA -0.061 4.410 4.470 0.001 0.000 0.235 178 S C 1.052 175.695 174.600 0.071 0.000 0.980 178 S CA 0.216 58.452 58.200 0.060 0.000 0.941 178 S CB -0.646 62.569 63.200 0.026 0.000 0.763 178 S HN 0.703 nan 8.310 nan 0.000 0.532 179 N N 0.904 119.658 118.700 0.090 0.000 2.268 179 N HA 0.352 5.092 4.740 0.001 0.000 0.204 179 N C -0.283 175.346 175.510 0.199 0.000 1.124 179 N CA 0.291 53.420 53.050 0.133 0.000 0.838 179 N CB 0.201 38.784 38.487 0.161 0.000 0.994 179 N HN 0.548 nan 8.380 nan 0.000 0.489 180 M N 0.137 119.841 119.600 0.174 0.000 2.619 180 M HA 0.495 4.976 4.480 0.001 0.000 0.297 180 M C -1.204 175.216 176.300 0.200 0.000 1.229 180 M CA -1.084 54.297 55.300 0.134 0.000 0.860 180 M CB 2.563 35.231 32.600 0.114 0.000 1.741 180 M HN -0.067 nan 8.290 nan 0.000 0.462 181 F N -0.924 119.085 119.950 0.098 0.000 2.645 181 F HA 0.858 5.385 4.527 0.001 0.000 0.310 181 F C -1.619 174.244 175.800 0.105 0.000 1.102 181 F CA -1.397 56.651 58.000 0.080 0.000 0.952 181 F CB 0.802 39.839 39.000 0.061 0.000 1.326 181 F HN 0.574 nan 8.300 nan 0.000 0.456 182 c N 2.040 120.837 118.600 0.328 0.000 2.391 182 c HA 0.964 5.535 4.570 0.001 0.000 0.339 182 c C 0.035 174.325 174.090 0.334 0.000 1.205 182 c CA -0.380 56.084 56.329 0.225 0.000 1.937 182 c CB 0.627 43.210 42.510 0.122 0.000 2.341 182 c HN 1.117 nan 8.230 nan 0.000 0.516 183 A N 1.668 124.658 122.820 0.284 0.000 2.414 183 A HA 0.691 5.012 4.320 0.001 0.000 0.286 183 A C -1.520 176.115 177.584 0.086 0.000 1.073 183 A CA -0.357 51.755 52.037 0.126 0.000 0.727 183 A CB 0.362 19.348 19.000 -0.025 0.000 1.215 183 A HN 0.773 nan 8.150 nan 0.000 0.430 184 Y N 2.763 123.089 120.300 0.044 0.000 2.326 184 Y HA 0.325 4.875 4.550 0.001 0.000 0.337 184 Y C 1.309 177.221 175.900 0.019 0.000 1.023 184 Y CA -0.647 57.470 58.100 0.028 0.000 1.143 184 Y CB 1.164 39.639 38.460 0.025 0.000 1.183 184 Y HN 0.633 nan 8.280 nan 0.000 0.485 185 L N 2.178 123.471 121.223 0.117 0.000 2.265 185 L HA -0.156 4.185 4.340 0.001 0.000 0.215 185 L C 2.086 178.998 176.870 0.070 0.000 1.117 185 L CA 1.061 55.939 54.840 0.064 0.000 0.782 185 L CB -0.187 41.888 42.059 0.028 0.000 0.914 185 L HN 0.739 nan 8.230 nan 0.000 0.441 186 E N 1.198 121.460 120.200 0.102 0.000 2.482 186 E HA 0.013 4.364 4.350 0.001 0.000 0.196 186 E C 0.831 177.465 176.600 0.057 0.000 1.047 186 E CA 0.685 57.125 56.400 0.067 0.000 0.869 186 E CB -0.126 29.610 29.700 0.061 0.000 0.836 186 E HN 0.300 nan 8.360 nan 0.000 0.520 187 G N 2.098 110.951 108.800 0.087 0.000 3.391 187 G HA2 -0.269 3.691 3.960 0.001 0.000 0.675 187 G HA3 -0.269 3.691 3.960 0.001 0.000 0.675 187 G C -0.694 174.229 174.900 0.038 0.000 0.899 187 G CA 0.044 45.185 45.100 0.069 0.000 0.755 187 G HN 0.264 nan 8.290 nan 0.000 0.475 188 K N 0.504 120.916 120.400 0.019 0.000 7.323 188 K HA -0.012 4.309 4.320 0.001 0.000 0.689 188 K C -0.330 176.360 176.600 0.150 0.000 2.565 188 K CA 1.541 57.859 56.287 0.052 0.000 1.883 188 K CB -0.100 32.380 32.500 -0.033 0.000 1.982 188 K HN 1.222 nan 8.250 nan 0.000 0.295 189 D N -0.128 120.346 120.400 0.122 0.000 2.807 189 D HA 0.217 4.858 4.640 0.001 0.000 0.279 189 D C -1.010 175.357 176.300 0.113 0.000 1.247 189 D CA 0.212 54.296 54.000 0.140 0.000 0.749 189 D CB 1.067 41.934 40.800 0.112 0.000 1.264 189 D HN 0.358 nan 8.370 nan 0.000 0.421 190 S N -0.268 115.514 115.700 0.137 0.000 2.655 190 S HA 0.767 5.237 4.470 0.001 0.000 0.265 190 S C 0.198 174.843 174.600 0.074 0.000 1.240 190 S CA -0.427 57.842 58.200 0.115 0.000 0.986 190 S CB 1.458 64.756 63.200 0.164 0.000 0.985 190 S HN 0.775 nan 8.310 nan 0.000 0.562 191 c N -0.507 118.141 118.600 0.080 0.000 3.276 191 c HA 0.442 5.012 4.570 0.001 0.000 0.370 191 c C -1.157 173.012 174.090 0.131 0.000 1.624 191 c CA -0.511 55.866 56.329 0.080 0.000 1.179 191 c CB 1.076 43.614 42.510 0.046 0.000 1.909 191 c HN 0.966 nan 8.230 nan 0.000 0.434 192 Q N 0.512 120.403 119.800 0.152 0.000 2.269 192 Q HA 0.362 4.703 4.340 0.001 0.000 0.300 192 Q C 0.991 177.195 176.000 0.339 0.000 1.070 192 Q CA 1.950 57.892 55.803 0.233 0.000 0.957 192 Q CB 0.369 29.257 28.738 0.251 0.000 1.131 192 Q HN 1.750 nan 8.270 nan 0.000 0.377 193 G N 4.588 113.583 108.800 0.325 0.000 2.232 193 G HA2 -0.202 3.758 3.960 0.001 0.000 0.226 193 G HA3 -0.202 3.758 3.960 0.001 0.000 0.226 193 G C 0.441 175.572 174.900 0.386 0.000 0.996 193 G CA 0.238 45.579 45.100 0.401 0.000 0.626 193 G HN 0.641 nan 8.290 nan 0.000 0.509 194 D N 1.086 121.650 120.400 0.273 0.000 2.346 194 D HA 0.202 4.843 4.640 0.001 0.000 0.206 194 D C 1.400 177.807 176.300 0.179 0.000 1.001 194 D CA 0.745 54.875 54.000 0.218 0.000 0.871 194 D CB 0.058 40.951 40.800 0.156 0.000 0.943 194 D HN 0.360 nan 8.370 nan 0.000 0.518 195 S N -0.283 115.519 115.700 0.169 0.000 2.599 195 S HA 0.250 4.721 4.470 0.001 0.000 0.303 195 S C 1.579 176.208 174.600 0.050 0.000 1.267 195 S CA 0.911 59.193 58.200 0.137 0.000 1.055 195 S CB 0.679 63.981 63.200 0.171 0.000 0.790 195 S HN 0.489 nan 8.310 nan 0.000 0.500 196 G N 2.171 111.004 108.800 0.056 0.000 2.225 196 G HA2 -0.189 3.771 3.960 0.001 0.000 0.254 196 G HA3 -0.189 3.771 3.960 0.001 0.000 0.254 196 G C 0.421 175.373 174.900 0.087 0.000 0.988 196 G CA -0.049 45.068 45.100 0.029 0.000 0.625 196 G HN 1.152 nan 8.290 nan 0.000 0.527 197 G N 0.860 109.735 108.800 0.124 0.000 2.606 197 G HA2 0.572 4.533 3.960 0.001 0.000 0.252 197 G HA3 0.572 4.533 3.960 0.001 0.000 0.252 197 G C -1.716 173.281 174.900 0.162 0.000 1.206 197 G CA -0.165 45.022 45.100 0.145 0.000 0.861 197 G HN 0.359 nan 8.290 nan 0.000 0.561 198 P HA 0.301 nan 4.420 nan 0.000 0.281 198 P C -0.796 176.586 177.300 0.136 0.000 1.249 198 P CA -0.397 62.804 63.100 0.169 0.000 0.810 198 P CB 1.881 33.735 31.700 0.255 0.000 1.008 199 V N 3.403 123.374 119.914 0.096 0.000 2.340 199 V HA 0.149 4.269 4.120 0.001 0.000 0.277 199 V C 0.156 176.265 176.094 0.024 0.000 1.017 199 V CA -0.634 61.687 62.300 0.035 0.000 0.820 199 V CB 1.652 33.474 31.823 -0.003 0.000 1.028 199 V HN 0.265 nan 8.190 nan 0.000 0.436 200 V N 3.866 123.787 119.914 0.012 0.000 2.394 200 V HA 0.459 4.580 4.120 0.001 0.000 0.282 200 V C -0.053 176.025 176.094 -0.026 0.000 1.031 200 V CA -0.300 61.978 62.300 -0.036 0.000 0.881 200 V CB 1.432 33.216 31.823 -0.064 0.000 0.982 200 V HN 0.942 nan 8.190 nan 0.000 0.451 201 c N 2.660 121.229 118.600 -0.050 0.000 2.431 201 c HA 0.564 5.135 4.570 0.001 0.000 0.321 201 c C 0.813 174.872 174.090 -0.052 0.000 1.202 201 c CA -0.891 55.405 56.329 -0.055 0.000 1.398 201 c CB 0.464 42.919 42.510 -0.092 0.000 2.047 201 c HN 0.990 nan 8.230 nan 0.000 0.465 202 S N 1.378 117.056 115.700 -0.035 0.000 3.631 202 S HA -0.096 4.375 4.470 0.001 0.000 0.366 202 S C 1.303 175.885 174.600 -0.031 0.000 0.993 202 S CA 1.638 59.820 58.200 -0.030 0.000 1.167 202 S CB -1.469 61.708 63.200 -0.038 0.000 0.909 202 S HN 2.496 nan 8.310 nan 0.000 0.478 203 G N -0.703 108.080 108.800 -0.029 0.000 2.189 203 G HA2 -0.360 3.601 3.960 0.001 0.000 0.267 203 G HA3 -0.360 3.601 3.960 0.001 0.000 0.267 203 G C 0.111 174.967 174.900 -0.073 0.000 0.975 203 G CA 1.052 46.129 45.100 -0.038 0.000 0.644 203 G HN 0.602 nan 8.290 nan 0.000 0.537 210 Q N 2.037 121.859 119.800 0.037 0.000 2.376 210 Q HA 0.482 4.823 4.340 0.001 0.000 0.206 210 Q C 0.673 176.850 176.000 0.294 0.000 0.921 210 Q CA 0.894 56.751 55.803 0.089 0.000 0.911 210 Q CB 1.484 30.195 28.738 -0.044 0.000 1.032 210 Q HN 0.749 nan 8.270 nan 0.000 0.510 211 G N 0.081 109.056 108.800 0.291 0.000 2.694 211 G HA2 0.683 4.644 3.960 0.001 0.000 0.290 211 G HA3 0.683 4.644 3.960 0.001 0.000 0.290 211 G C -1.317 173.716 174.900 0.221 0.000 1.386 211 G CA -0.598 44.709 45.100 0.346 0.000 0.872 211 G HN 0.021 nan 8.290 nan 0.000 0.475 212 I N 0.632 121.331 120.570 0.214 0.000 2.466 212 I HA 0.247 4.418 4.170 0.001 0.000 0.289 212 I C -0.093 176.159 176.117 0.225 0.000 1.026 212 I CA -1.075 60.338 61.300 0.188 0.000 1.078 212 I CB 2.384 40.460 38.000 0.126 0.000 1.249 212 I HN 0.128 nan 8.210 nan 0.000 0.429 213 V N 5.103 125.164 119.914 0.246 0.000 2.475 213 V HA -0.042 4.079 4.120 0.001 0.000 0.292 213 V C 0.903 177.017 176.094 0.033 0.000 1.003 213 V CA 0.768 63.135 62.300 0.112 0.000 1.120 213 V CB 0.726 32.644 31.823 0.158 0.000 0.937 213 V HN 0.976 nan 8.190 nan 0.000 0.476 214 S N 5.305 120.910 115.700 -0.158 0.000 2.738 214 S HA 0.334 4.805 4.470 0.001 0.000 0.216 214 S C 0.182 174.831 174.600 0.081 0.000 0.968 214 S CA 0.126 58.367 58.200 0.068 0.000 0.879 214 S CB 0.420 63.658 63.200 0.065 0.000 0.837 214 S HN 0.874 nan 8.310 nan 0.000 0.622 215 W N -0.405 120.714 121.300 -0.301 0.000 3.019 215 W HA 0.657 5.317 4.660 0.001 0.000 0.412 215 W C -0.199 176.152 176.519 -0.280 0.000 1.087 215 W CA -0.361 56.820 57.345 -0.273 0.000 1.170 215 W CB 0.207 29.487 29.460 -0.300 0.000 1.483 215 W HN 0.584 nan 8.180 nan 0.000 0.606 216 G N 0.052 108.895 108.800 0.071 0.000 2.321 216 G HA2 0.410 4.371 3.960 0.001 0.000 0.296 216 G HA3 0.410 4.371 3.960 0.001 0.000 0.296 216 G C -2.009 172.998 174.900 0.179 0.000 1.287 216 G CA -0.015 45.036 45.100 -0.081 0.000 0.846 216 G HN 0.699 nan 8.290 nan 0.000 0.508 220 c N 0.904 119.543 118.600 0.064 0.000 3.327 220 c HA 0.785 5.356 4.570 0.001 0.000 0.192 220 c C -0.548 173.573 174.090 0.050 0.000 1.603 220 c CA -0.619 55.743 56.329 0.055 0.000 1.222 220 c CB -0.643 41.892 42.510 0.041 0.000 1.981 220 c HN 0.610 nan 8.230 nan 0.000 0.563 221 Q N 0.412 120.245 119.800 0.054 0.000 2.889 221 Q HA 0.147 4.487 4.340 0.001 0.000 0.262 221 Q C -1.106 174.917 176.000 0.037 0.000 0.966 221 Q CA -0.396 55.433 55.803 0.044 0.000 0.858 221 Q CB 1.019 29.787 28.738 0.050 0.000 1.845 221 Q HN 0.599 nan 8.270 nan 0.000 0.464 222 K N 1.892 122.307 120.400 0.025 0.000 2.451 222 K HA 0.083 4.404 4.320 0.001 0.000 0.280 222 K C 0.137 176.735 176.600 -0.003 0.000 1.020 222 K CA 0.418 56.716 56.287 0.017 0.000 1.008 222 K CB 0.236 32.743 32.500 0.013 0.000 0.917 222 K HN 0.595 nan 8.250 nan 0.000 0.478 223 N N 2.219 120.912 118.700 -0.012 0.000 2.753 223 N HA -0.149 4.592 4.740 0.001 0.000 0.251 223 N C -1.274 174.161 175.510 -0.125 0.000 1.097 223 N CA 1.034 54.049 53.050 -0.058 0.000 0.786 223 N CB -0.395 38.055 38.487 -0.062 0.000 1.137 223 N HN 0.603 nan 8.380 nan 0.000 0.566 224 K N 0.263 120.621 120.400 -0.069 0.000 2.679 224 K HA 0.330 4.650 4.320 0.001 0.000 0.188 224 K C -2.342 174.284 176.600 0.043 0.000 1.055 224 K CA -1.090 55.155 56.287 -0.070 0.000 1.006 224 K CB 2.263 34.787 32.500 0.039 0.000 1.317 224 K HN 0.141 nan 8.250 nan 0.000 0.584 225 P HA 0.135 nan 4.420 nan 0.000 0.276 225 P C 0.337 177.683 177.300 0.076 0.000 1.261 225 P CA -0.249 62.898 63.100 0.079 0.000 0.800 225 P CB 0.930 32.665 31.700 0.059 0.000 1.066 226 G N -0.414 108.421 108.800 0.057 0.000 2.467 226 G HA2 0.433 4.394 3.960 0.001 0.000 0.257 226 G HA3 0.433 4.394 3.960 0.001 0.000 0.257 226 G C -0.616 174.046 174.900 -0.397 0.000 1.227 226 G CA -0.402 44.593 45.100 -0.175 0.000 0.835 226 G HN 0.331 nan 8.290 nan 0.000 0.556 227 V N 1.672 121.011 119.914 -0.959 0.000 2.459 227 V HA 0.482 4.603 4.120 0.001 0.000 0.295 227 V C -0.913 174.458 176.094 -1.204 0.000 1.029 227 V CA -0.587 61.077 62.300 -1.060 0.000 0.874 227 V CB 0.839 31.536 31.823 -1.876 0.000 0.985 227 V HN 0.651 nan 8.190 nan 0.000 0.438 228 Y N 0.662 120.551 120.300 -0.684 0.000 2.536 228 Y HA 0.491 5.042 4.550 0.001 0.000 0.347 228 Y C 0.741 176.338 175.900 -0.505 0.000 1.000 228 Y CA -0.942 56.766 58.100 -0.652 0.000 1.051 228 Y CB 1.902 39.755 38.460 -1.012 0.000 1.259 228 Y HN 0.508 nan 8.280 nan 0.000 0.468 229 T N 2.233 116.747 114.554 -0.066 0.000 2.834 229 T HA 0.080 4.431 4.350 0.001 0.000 0.298 229 T C -0.004 174.820 174.700 0.206 0.000 0.966 229 T CA -0.544 61.605 62.100 0.081 0.000 1.141 229 T CB 0.147 69.065 68.868 0.083 0.000 0.905 229 T HN 0.367 nan 8.240 nan 0.000 0.535 230 K N 3.967 124.572 120.400 0.342 0.000 2.110 230 K HA 0.178 4.499 4.320 0.001 0.000 0.260 230 K C 1.111 177.967 176.600 0.428 0.000 1.126 230 K CA -0.306 56.266 56.287 0.474 0.000 1.005 230 K CB -0.215 32.514 32.500 0.382 0.000 1.336 230 K HN 0.395 nan 8.250 nan 0.000 0.369 231 V N 3.155 123.308 119.914 0.397 0.000 2.392 231 V HA -0.372 3.748 4.120 0.001 0.000 0.249 231 V C 2.360 178.621 176.094 0.279 0.000 1.059 231 V CA 1.938 64.462 62.300 0.373 0.000 1.051 231 V CB -1.027 30.945 31.823 0.249 0.000 0.658 231 V HN 1.005 nan 8.190 nan 0.000 0.455 232 c N 0.582 119.282 118.600 0.167 0.000 2.403 232 c HA -0.139 4.432 4.570 0.001 0.000 0.282 232 c C 2.226 176.335 174.090 0.032 0.000 1.297 232 c CA 0.904 57.280 56.329 0.079 0.000 1.785 232 c CB -1.725 40.803 42.510 0.030 0.000 1.963 232 c HN 0.582 nan 8.230 nan 0.000 0.507 233 N N -0.151 118.527 118.700 -0.036 0.000 2.515 233 N HA 0.069 4.809 4.740 0.001 0.000 0.185 233 N C 0.614 175.871 175.510 -0.421 0.000 1.109 233 N CA 0.865 53.749 53.050 -0.276 0.000 0.903 233 N CB -0.326 37.872 38.487 -0.481 0.000 0.969 233 N HN 0.780 nan 8.380 nan 0.000 0.450 234 Y N -1.423 118.964 120.300 0.144 0.000 2.500 234 Y HA 0.268 4.818 4.550 0.001 0.000 0.246 234 Y C 1.750 177.801 175.900 0.252 0.000 1.146 234 Y CA -0.295 57.953 58.100 0.246 0.000 1.230 234 Y CB 0.193 38.837 38.460 0.307 0.000 1.214 234 Y HN -0.209 nan 8.280 nan 0.000 0.526 235 V N -0.577 119.480 119.914 0.239 0.000 2.324 235 V HA -0.321 3.800 4.120 0.001 0.000 0.250 235 V C 2.102 178.262 176.094 0.110 0.000 1.060 235 V CA 2.521 64.908 62.300 0.144 0.000 1.042 235 V CB -0.728 31.141 31.823 0.077 0.000 0.650 235 V HN 0.379 nan 8.190 nan 0.000 0.450 236 S N -1.318 114.456 115.700 0.123 0.000 2.359 236 S HA -0.272 4.199 4.470 0.001 0.000 0.224 236 S C 1.511 176.189 174.600 0.129 0.000 1.035 236 S CA 1.917 60.175 58.200 0.097 0.000 1.018 236 S CB -0.536 62.722 63.200 0.098 0.000 0.876 236 S HN 0.796 nan 8.310 nan 0.000 0.448 237 W N 2.416 123.756 121.300 0.066 0.000 2.358 237 W HA -0.047 4.614 4.660 0.001 0.000 0.303 237 W C 1.682 178.205 176.519 0.006 0.000 1.208 237 W CA 0.896 58.280 57.345 0.065 0.000 1.274 237 W CB -0.545 29.024 29.460 0.182 0.000 1.138 237 W HN 0.190 nan 8.180 nan 0.000 0.515 238 I N 0.847 121.328 120.570 -0.149 0.000 2.142 238 I HA -0.356 3.814 4.170 0.001 0.000 0.240 238 I C 2.482 178.328 176.117 -0.452 0.000 1.078 238 I CA 1.848 62.876 61.300 -0.453 0.000 1.343 238 I CB -0.719 37.196 38.000 -0.142 0.000 1.046 238 I HN -0.070 nan 8.210 nan 0.000 0.405 239 K N 0.438 120.691 120.400 -0.244 0.000 2.063 239 K HA -0.228 4.092 4.320 0.001 0.000 0.208 239 K C 2.181 178.630 176.600 -0.252 0.000 1.048 239 K CA 1.497 57.650 56.287 -0.223 0.000 0.928 239 K CB -0.219 32.213 32.500 -0.113 0.000 0.713 239 K HN 0.423 nan 8.250 nan 0.000 0.442 240 Q N -0.065 119.605 119.800 -0.216 0.000 2.050 240 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 240 Q C 2.141 177.974 176.000 -0.278 0.000 0.980 240 Q CA 1.792 57.485 55.803 -0.184 0.000 0.840 240 Q CB -0.191 28.491 28.738 -0.095 0.000 0.898 240 Q HN 0.312 nan 8.270 nan 0.000 0.424 241 T N 1.685 115.952 114.554 -0.479 0.000 2.788 241 T HA -0.140 4.210 4.350 0.001 0.000 0.268 241 T C 1.934 176.285 174.700 -0.582 0.000 1.044 241 T CA 1.502 63.269 62.100 -0.556 0.000 1.139 241 T CB -0.266 68.035 68.868 -0.944 0.000 0.867 241 T HN 0.404 nan 8.240 nan 0.000 0.454 242 I N 0.653 120.765 120.570 -0.765 0.000 2.617 242 I HA 0.278 4.448 4.170 0.001 0.000 0.256 242 I C 2.438 178.362 176.117 -0.323 0.000 1.167 242 I CA 0.706 61.465 61.300 -0.902 0.000 1.469 242 I CB -0.847 36.463 38.000 -1.150 0.000 1.098 242 I HN 0.066 nan 8.210 nan 0.000 0.436 243 A N 0.468 123.144 122.820 -0.239 0.000 1.968 243 A HA 0.005 4.325 4.320 0.001 0.000 0.217 243 A C 2.267 179.821 177.584 -0.049 0.000 1.169 243 A CA 1.627 53.600 52.037 -0.106 0.000 0.638 243 A CB -0.765 18.176 19.000 -0.098 0.000 0.812 243 A HN 0.485 nan 8.150 nan 0.000 0.446 244 S N 0.082 115.742 115.700 -0.066 0.000 2.577 244 S HA 0.185 4.656 4.470 0.001 0.000 0.219 244 S C 0.391 175.013 174.600 0.038 0.000 0.962 244 S CA -0.471 57.720 58.200 -0.015 0.000 0.921 244 S CB -0.122 63.061 63.200 -0.028 0.000 0.789 244 S HN 0.564 nan 8.310 nan 0.000 0.497 245 N N 0.000 118.758 118.700 0.096 0.000 1.763 245 N HA 0.000 4.741 4.740 0.001 0.000 0.220 245 N CA 0.000 53.188 53.050 0.229 0.000 0.885 245 N CB 0.000 38.700 38.487 0.354 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667