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_B 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 0.000 176.087 176.117 -0.050 0.000 1.063 16 I CA 0.000 61.273 61.300 -0.046 0.000 1.566 16 I CB 0.000 37.945 38.000 -0.091 0.000 1.214 17 V N 4.529 124.423 119.914 -0.033 0.000 2.407 17 V HA 0.655 4.768 4.120 -0.012 0.000 0.278 17 V C 1.142 177.226 176.094 -0.016 0.000 1.037 17 V CA 0.724 63.004 62.300 -0.034 0.000 0.900 17 V CB 1.322 33.122 31.823 -0.038 0.000 0.983 17 V HN 1.126 nan 8.190 nan 0.000 0.459 18 G N 3.758 112.547 108.800 -0.017 0.000 2.147 18 G HA2 -0.145 3.808 3.960 -0.012 0.000 0.244 18 G HA3 -0.145 3.808 3.960 -0.012 0.000 0.244 18 G C 0.443 175.351 174.900 0.014 0.000 1.005 18 G CA 0.241 45.333 45.100 -0.012 0.000 0.713 18 G HN 1.270 nan 8.290 nan 0.000 0.515 19 G N -0.752 108.056 108.800 0.013 0.000 2.782 19 G HA2 0.902 4.855 3.960 -0.012 0.000 0.201 19 G HA3 0.902 4.855 3.960 -0.012 0.000 0.201 19 G C -0.378 174.592 174.900 0.116 0.000 1.374 19 G CA -0.369 44.751 45.100 0.033 0.000 1.039 19 G HN 1.293 nan 8.290 nan 0.000 0.576 20 Y N -3.015 117.270 120.300 -0.026 0.000 2.615 20 Y HA 0.685 5.229 4.550 -0.011 0.000 0.341 20 Y C -0.197 175.687 175.900 -0.027 0.000 1.089 20 Y CA -1.457 56.630 58.100 -0.021 0.000 1.049 20 Y CB 0.548 39.001 38.460 -0.011 0.000 1.296 20 Y HN 0.415 nan 8.280 nan 0.000 0.470 21 T N 2.448 117.066 114.554 0.106 0.000 2.834 21 T HA 0.255 4.599 4.350 -0.012 0.000 0.298 21 T C -0.038 174.735 174.700 0.122 0.000 0.966 21 T CA -0.299 61.828 62.100 0.045 0.000 1.141 21 T CB -0.414 68.514 68.868 0.100 0.000 0.905 21 T HN 0.778 nan 8.240 nan 0.000 0.535 22 c N 3.470 122.085 118.600 0.025 0.000 2.656 22 c HA 0.232 4.795 4.570 -0.012 0.000 0.391 22 c C 1.312 175.485 174.090 0.139 0.000 1.300 22 c CA -0.970 55.402 56.329 0.071 0.000 2.302 22 c CB -0.455 42.038 42.510 -0.029 0.000 2.655 22 c HN 0.833 nan 8.230 nan 0.000 0.656 23 E N 0.900 121.152 120.200 0.087 0.000 2.415 23 E HA -0.018 4.325 4.350 -0.012 0.000 0.262 23 E C 0.772 177.318 176.600 -0.090 0.000 1.038 23 E CA 0.020 56.422 56.400 0.003 0.000 0.921 23 E CB 0.495 30.201 29.700 0.010 0.000 0.950 23 E HN 0.685 nan 8.360 nan 0.000 0.438 24 E N 2.355 122.404 120.200 -0.253 0.000 2.023 24 E HA -0.268 4.075 4.350 -0.012 0.000 0.196 24 E C 1.612 178.113 176.600 -0.166 0.000 1.003 24 E CA 1.715 57.842 56.400 -0.455 0.000 0.809 24 E CB -0.168 29.254 29.700 -0.465 0.000 0.755 24 E HN 0.615 nan 8.360 nan 0.000 0.449 25 N N 0.980 119.622 118.700 -0.097 0.000 2.205 25 N HA -0.154 4.579 4.740 -0.012 0.000 0.186 25 N C 1.574 177.063 175.510 -0.034 0.000 1.015 25 N CA 1.459 54.483 53.050 -0.044 0.000 0.862 25 N CB -0.699 37.772 38.487 -0.027 0.000 0.986 25 N HN -0.089 nan 8.380 nan 0.000 0.429 26 S N 0.145 115.825 115.700 -0.034 0.000 2.393 26 S HA -0.150 4.313 4.470 -0.012 0.000 0.234 26 S C 0.518 175.078 174.600 -0.068 0.000 1.064 26 S CA 1.195 59.380 58.200 -0.024 0.000 1.088 26 S CB -0.262 62.934 63.200 -0.006 0.000 0.939 26 S HN 0.276 nan 8.310 nan 0.000 0.448 27 L N 1.989 123.106 121.223 -0.177 0.000 2.599 27 L HA 0.328 4.661 4.340 -0.012 0.000 0.241 27 L C -1.747 174.825 176.870 -0.496 0.000 1.207 27 L CA -1.525 53.019 54.840 -0.494 0.000 0.987 27 L CB 1.106 42.798 42.059 -0.612 0.000 1.318 27 L HN 0.008 nan 8.230 nan 0.000 0.458 28 P HA -0.184 nan 4.420 nan 0.000 0.228 28 P C 0.919 178.205 177.300 -0.023 0.000 1.151 28 P CA 1.099 64.158 63.100 -0.068 0.000 0.770 28 P CB -0.051 31.667 31.700 0.030 0.000 0.786 29 Y N -1.023 119.313 120.300 0.061 0.000 2.523 29 Y HA 0.299 4.841 4.550 -0.012 0.000 0.279 29 Y C 1.244 177.193 175.900 0.081 0.000 1.139 29 Y CA -0.912 57.228 58.100 0.067 0.000 1.296 29 Y CB -1.413 37.081 38.460 0.057 0.000 1.045 29 Y HN -0.149 nan 8.280 nan 0.000 0.538 30 Q N 2.773 122.443 119.800 -0.218 0.000 2.289 30 Q HA 0.368 4.701 4.340 -0.012 0.000 0.273 30 Q C -0.393 175.701 176.000 0.156 0.000 1.029 30 Q CA -0.283 55.510 55.803 -0.016 0.000 0.896 30 Q CB 1.025 29.663 28.738 -0.167 0.000 1.182 30 Q HN 0.371 nan 8.270 nan 0.000 0.385 31 V N 1.345 121.387 119.914 0.214 0.000 2.919 31 V HA 0.902 5.015 4.120 -0.012 0.000 0.316 31 V C -0.560 175.700 176.094 0.277 0.000 1.077 31 V CA -0.356 62.071 62.300 0.211 0.000 0.977 31 V CB 1.919 33.819 31.823 0.128 0.000 1.039 31 V HN 0.838 nan 8.190 nan 0.000 0.441 32 S N 3.389 119.181 115.700 0.154 0.000 2.537 32 S HA 0.758 5.221 4.470 -0.012 0.000 0.301 32 S C -0.818 173.729 174.600 -0.090 0.000 1.092 32 S CA -0.819 57.443 58.200 0.105 0.000 1.048 32 S CB 1.298 64.437 63.200 -0.101 0.000 1.053 32 S HN 0.888 nan 8.310 nan 0.000 0.501 33 L N 3.955 124.971 121.223 -0.344 0.000 2.287 33 L HA 0.570 4.903 4.340 -0.012 0.000 0.287 33 L C 0.304 176.893 176.870 -0.468 0.000 1.022 33 L CA -0.695 53.857 54.840 -0.480 0.000 0.814 33 L CB 1.328 42.907 42.059 -0.799 0.000 1.217 33 L HN 0.755 nan 8.230 nan 0.000 0.420 38 G N 1.411 110.159 108.800 -0.087 0.000 2.656 38 G HA2 0.421 4.374 3.960 -0.012 0.000 0.211 38 G HA3 0.421 4.374 3.960 -0.012 0.000 0.211 38 G C 0.388 175.250 174.900 -0.063 0.000 1.137 38 G CA 1.090 46.144 45.100 -0.077 0.000 0.802 38 G HN 1.156 nan 8.290 nan 0.000 0.527 39 S N -1.608 114.074 115.700 -0.031 0.000 2.685 39 S HA 0.464 4.927 4.470 -0.012 0.000 0.282 39 S C -1.056 173.584 174.600 0.067 0.000 1.159 39 S CA -0.823 57.370 58.200 -0.013 0.000 0.833 39 S CB 1.649 64.834 63.200 -0.024 0.000 1.151 39 S HN 0.252 nan 8.310 nan 0.000 0.485 40 H N 0.668 119.692 119.070 -0.077 0.000 2.975 40 H HA 0.385 4.935 4.556 -0.010 0.000 0.303 40 H C 0.250 175.586 175.328 0.013 0.000 1.023 40 H CA 0.308 56.291 56.048 -0.108 0.000 1.473 40 H CB 0.102 29.710 29.762 -0.256 0.000 1.498 40 H HN 0.632 nan 8.280 nan 0.000 0.549 41 F N 1.198 120.843 119.950 -0.508 0.000 2.831 41 F HA 0.440 4.968 4.527 0.000 0.000 0.334 41 F C -0.504 175.099 175.800 -0.329 0.000 1.071 41 F CA -0.636 57.175 58.000 -0.314 0.000 1.172 41 F CB 0.023 38.907 39.000 -0.193 0.000 1.054 41 F HN 0.430 nan 8.300 nan 0.000 0.572 42 c N 0.399 118.290 118.600 -1.183 0.000 3.306 42 c HA 0.773 5.336 4.570 -0.012 0.000 0.335 42 c C 0.574 174.338 174.090 -0.544 0.000 1.382 42 c CA -0.506 55.390 56.329 -0.722 0.000 1.254 42 c CB 1.195 43.258 42.510 -0.745 0.000 1.555 42 c HN 0.674 nan 8.230 nan 0.000 0.463 43 G N -0.250 108.466 108.800 -0.141 0.000 2.705 43 G HA2 0.854 4.807 3.960 -0.012 0.000 0.299 43 G HA3 0.854 4.807 3.960 -0.012 0.000 0.299 43 G C -0.318 174.585 174.900 0.004 0.000 1.315 43 G CA 0.156 45.299 45.100 0.071 0.000 1.045 43 G HN 1.454 nan 8.290 nan 0.000 0.517 44 G N -1.897 106.956 108.800 0.089 0.000 2.548 44 G HA2 0.529 4.482 3.960 -0.012 0.000 0.301 44 G HA3 0.529 4.482 3.960 -0.012 0.000 0.301 44 G C -1.476 173.512 174.900 0.146 0.000 1.349 44 G CA -0.252 44.898 45.100 0.083 0.000 0.792 44 G HN 0.906 nan 8.290 nan 0.000 0.481 45 S N -0.700 115.091 115.700 0.152 0.000 2.557 45 S HA 0.503 4.966 4.470 -0.012 0.000 0.291 45 S C -0.901 173.807 174.600 0.179 0.000 1.116 45 S CA -0.470 57.853 58.200 0.204 0.000 0.992 45 S CB 1.714 65.022 63.200 0.180 0.000 1.028 45 S HN 0.720 nan 8.310 nan 0.000 0.484 46 L N 4.847 126.192 121.223 0.203 0.000 2.369 46 L HA 0.414 4.747 4.340 -0.012 0.000 0.279 46 L C 0.555 177.517 176.870 0.154 0.000 1.108 46 L CA 0.387 55.329 54.840 0.171 0.000 0.852 46 L CB 0.060 42.217 42.059 0.164 0.000 1.169 46 L HN 0.803 nan 8.230 nan 0.000 0.452 47 I N 0.682 121.339 120.570 0.146 0.000 4.139 47 I HA 0.437 4.600 4.170 -0.012 0.000 0.335 47 I C 0.438 176.623 176.117 0.113 0.000 1.327 47 I CA -0.058 61.307 61.300 0.108 0.000 1.112 47 I CB 0.335 38.388 38.000 0.088 0.000 1.058 47 I HN 0.547 nan 8.210 nan 0.000 0.396 48 S N 0.206 116.001 115.700 0.159 0.000 2.578 48 S HA 0.251 4.714 4.470 -0.012 0.000 0.272 48 S C 0.033 174.732 174.600 0.164 0.000 1.145 48 S CA -0.441 57.857 58.200 0.165 0.000 0.835 48 S CB 1.502 64.832 63.200 0.216 0.000 1.104 48 S HN 0.228 nan 8.310 nan 0.000 0.458 49 E N 1.175 121.450 120.200 0.125 0.000 2.187 49 E HA -0.186 4.157 4.350 -0.012 0.000 0.199 49 E C 1.376 178.007 176.600 0.050 0.000 1.004 49 E CA 1.697 58.145 56.400 0.081 0.000 0.813 49 E CB 0.018 29.755 29.700 0.062 0.000 0.736 49 E HN 0.565 nan 8.360 nan 0.000 0.468 50 Q N -1.752 118.091 119.800 0.071 0.000 2.217 50 Q HA 0.128 4.461 4.340 -0.012 0.000 0.217 50 Q C -1.057 174.694 176.000 -0.415 0.000 0.844 50 Q CA -0.272 55.439 55.803 -0.153 0.000 0.957 50 Q CB 0.629 29.248 28.738 -0.197 0.000 1.127 50 Q HN 0.149 nan 8.270 nan 0.000 0.503 51 W N -0.191 121.113 121.300 0.007 0.000 2.839 51 W HA 0.536 5.189 4.660 -0.012 0.000 0.334 51 W C -0.987 175.543 176.519 0.018 0.000 1.064 51 W CA -0.683 56.663 57.345 0.001 0.000 1.236 51 W CB 1.436 30.884 29.460 -0.020 0.000 1.405 51 W HN -0.341 nan 8.180 nan 0.000 0.478 52 V N 3.816 123.869 119.914 0.232 0.000 2.513 52 V HA 0.501 4.614 4.120 -0.012 0.000 0.299 52 V C -0.374 175.834 176.094 0.190 0.000 1.035 52 V CA -1.098 61.305 62.300 0.172 0.000 0.889 52 V CB 1.658 33.537 31.823 0.093 0.000 0.988 52 V HN 0.283 nan 8.190 nan 0.000 0.440 53 V N 3.869 123.878 119.914 0.158 0.000 2.427 53 V HA 0.670 4.783 4.120 -0.012 0.000 0.286 53 V C 0.246 176.403 176.094 0.105 0.000 1.034 53 V CA 0.266 62.651 62.300 0.142 0.000 0.893 53 V CB 1.450 33.354 31.823 0.134 0.000 0.982 53 V HN 0.972 nan 8.190 nan 0.000 0.452 54 S N 2.619 118.370 115.700 0.084 0.000 2.998 54 S HA 0.886 5.349 4.470 -0.012 0.000 0.321 54 S C -0.614 173.982 174.600 -0.008 0.000 1.171 54 S CA 0.102 58.318 58.200 0.026 0.000 0.882 54 S CB 1.686 64.877 63.200 -0.014 0.000 1.301 54 S HN 1.051 nan 8.310 nan 0.000 0.629 55 A N 0.426 123.193 122.820 -0.089 0.000 2.306 55 A HA 0.767 5.080 4.320 -0.012 0.000 0.314 55 A C 1.001 178.452 177.584 -0.222 0.000 1.164 55 A CA 0.136 52.078 52.037 -0.159 0.000 0.822 55 A CB 0.651 19.496 19.000 -0.258 0.000 1.130 55 A HN 1.209 nan 8.150 nan 0.000 0.496 56 A N 0.961 123.605 122.820 -0.293 0.000 1.969 56 A HA -0.134 4.179 4.320 -0.012 0.000 0.218 56 A C 1.711 179.043 177.584 -0.420 0.000 1.169 56 A CA 1.719 53.490 52.037 -0.444 0.000 0.635 56 A CB -0.924 17.524 19.000 -0.919 0.000 0.810 56 A HN 1.072 nan 8.150 nan 0.000 0.445 57 H N -2.172 116.695 119.070 -0.337 0.000 2.559 57 H HA 0.018 4.566 4.556 -0.013 0.000 0.273 57 H C 1.131 176.494 175.328 0.058 0.000 1.000 57 H CA 1.109 57.113 56.048 -0.073 0.000 1.195 57 H CB -0.640 29.152 29.762 0.050 0.000 1.368 57 H HN 0.386 nan 8.280 nan 0.000 0.592 58 c N 1.234 119.653 118.600 -0.301 0.000 2.613 58 c HA 0.073 4.637 4.570 -0.012 0.000 0.273 58 c C 0.799 174.990 174.090 0.167 0.000 1.304 58 c CA -0.635 55.671 56.329 -0.038 0.000 1.702 58 c CB -2.469 39.957 42.510 -0.139 0.000 1.792 58 c HN 0.542 nan 8.230 nan 0.000 0.588 59 Y N 2.827 123.130 120.300 0.004 0.000 2.620 59 Y HA 0.262 4.801 4.550 -0.018 0.000 0.330 59 Y C 0.395 176.305 175.900 0.016 0.000 1.186 59 Y CA 0.935 59.050 58.100 0.025 0.000 1.467 59 Y CB 0.097 38.558 38.460 0.002 0.000 1.262 59 Y HN 0.237 nan 8.280 nan 0.000 0.550 60 K N 3.562 123.558 120.400 -0.674 0.000 2.477 60 K HA 0.211 4.524 4.320 -0.012 0.000 0.255 60 K C 0.723 176.820 176.600 -0.839 0.000 0.952 60 K CA -0.713 55.218 56.287 -0.593 0.000 0.826 60 K CB 2.089 34.335 32.500 -0.423 0.000 1.331 60 K HN 0.609 nan 8.250 nan 0.000 0.437 61 T N 0.951 115.236 114.554 -0.449 0.000 2.699 61 T HA -0.111 4.232 4.350 -0.012 0.000 0.268 61 T C 0.308 174.879 174.700 -0.215 0.000 1.036 61 T CA 1.608 63.560 62.100 -0.248 0.000 1.147 61 T CB -0.007 68.817 68.868 -0.074 0.000 0.862 61 T HN 0.181 nan 8.240 nan 0.000 0.446 62 R N -0.205 120.176 120.500 -0.199 0.000 2.628 62 R HA 0.688 5.021 4.340 -0.012 0.000 0.288 62 R C -1.312 174.913 176.300 -0.125 0.000 0.980 62 R CA -0.836 55.181 56.100 -0.138 0.000 0.891 62 R CB 1.078 31.319 30.300 -0.097 0.000 1.188 62 R HN 0.183 nan 8.270 nan 0.000 0.450 63 I N 1.421 121.945 120.570 -0.078 0.000 2.607 63 I HA 0.325 4.488 4.170 -0.012 0.000 0.290 63 I C -0.510 175.591 176.117 -0.027 0.000 1.129 63 I CA -0.823 60.469 61.300 -0.012 0.000 1.042 63 I CB 2.622 40.639 38.000 0.028 0.000 1.242 63 I HN 0.341 nan 8.210 nan 0.000 0.421 64 Q N 5.121 124.905 119.800 -0.027 0.000 2.257 64 Q HA 0.545 4.878 4.340 -0.012 0.000 0.255 64 Q C -1.576 174.388 176.000 -0.061 0.000 0.920 64 Q CA -0.601 55.168 55.803 -0.055 0.000 0.927 64 Q CB 1.992 30.670 28.738 -0.100 0.000 1.229 64 Q HN 0.519 nan 8.270 nan 0.000 0.433 65 V N 5.045 124.936 119.914 -0.039 0.000 2.439 65 V HA 0.430 4.543 4.120 -0.012 0.000 0.282 65 V C -0.129 175.974 176.094 0.015 0.000 1.039 65 V CA -0.417 61.868 62.300 -0.025 0.000 0.913 65 V CB 1.373 33.191 31.823 -0.008 0.000 0.983 65 V HN 0.764 nan 8.190 nan 0.000 0.460 66 R N 4.777 125.284 120.500 0.013 0.000 2.360 66 R HA 0.684 5.017 4.340 -0.012 0.000 0.318 66 R C -1.395 174.980 176.300 0.125 0.000 0.950 66 R CA -0.611 55.549 56.100 0.101 0.000 0.837 66 R CB 1.494 31.781 30.300 -0.022 0.000 1.165 66 R HN 0.484 nan 8.270 nan 0.000 0.458 70 E N 0.273 120.582 120.200 0.182 0.000 2.301 70 E HA 0.542 4.886 4.350 -0.012 0.000 0.275 70 E C 0.852 177.666 176.600 0.358 0.000 1.030 70 E CA -0.521 56.006 56.400 0.211 0.000 0.852 70 E CB 0.724 30.487 29.700 0.104 0.000 1.060 70 E HN 0.272 nan 8.360 nan 0.000 0.401 71 H N 3.323 122.521 119.070 0.214 0.000 2.274 71 H HA 0.175 4.724 4.556 -0.011 0.000 0.271 71 H C -0.258 175.271 175.328 0.335 0.000 0.945 71 H CA -0.062 56.139 56.048 0.254 0.000 1.200 71 H CB 0.781 30.616 29.762 0.122 0.000 1.456 71 H HN 0.403 nan 8.280 nan 0.000 0.536 72 N N 2.372 121.171 118.700 0.166 0.000 2.546 72 N HA 0.080 4.813 4.740 -0.012 0.000 0.238 72 N C 1.168 176.654 175.510 -0.040 0.000 0.984 72 N CA -0.250 52.836 53.050 0.060 0.000 0.935 72 N CB 0.532 39.080 38.487 0.103 0.000 1.122 72 N HN 0.521 nan 8.380 nan 0.000 0.510 73 I N -0.271 120.157 120.570 -0.237 0.000 3.164 73 I HA -0.018 4.145 4.170 -0.012 0.000 0.278 73 I C 0.836 176.833 176.117 -0.199 0.000 1.320 73 I CA 0.848 61.919 61.300 -0.382 0.000 1.422 73 I CB 0.028 37.542 38.000 -0.810 0.000 1.066 73 I HN 0.067 nan 8.210 nan 0.000 0.503 74 K N 0.611 120.947 120.400 -0.107 0.000 2.355 74 K HA 0.371 4.684 4.320 -0.012 0.000 0.198 74 K C -0.344 176.248 176.600 -0.013 0.000 1.039 74 K CA 0.201 56.454 56.287 -0.057 0.000 1.075 74 K CB 0.870 33.347 32.500 -0.038 0.000 0.870 74 K HN 0.181 nan 8.250 nan 0.000 0.540 75 V N 1.841 121.759 119.914 0.006 0.000 2.531 75 V HA 0.270 4.383 4.120 -0.012 0.000 0.301 75 V C -0.791 175.332 176.094 0.048 0.000 1.034 75 V CA -1.123 61.196 62.300 0.031 0.000 0.865 75 V CB 2.029 33.878 31.823 0.043 0.000 0.995 75 V HN 0.027 nan 8.190 nan 0.000 0.424 76 L N 5.819 127.072 121.223 0.050 0.000 2.369 76 L HA 0.353 4.686 4.340 -0.012 0.000 0.279 76 L C 1.189 178.077 176.870 0.029 0.000 1.108 76 L CA 0.632 55.502 54.840 0.050 0.000 0.852 76 L CB 1.053 43.138 42.059 0.042 0.000 1.169 76 L HN 0.969 nan 8.230 nan 0.000 0.452 77 E N 3.094 123.310 120.200 0.027 0.000 2.562 77 E HA 0.237 4.580 4.350 -0.012 0.000 0.214 77 E C 1.049 177.648 176.600 -0.002 0.000 0.979 77 E CA 0.562 56.976 56.400 0.022 0.000 1.002 77 E CB 0.723 30.452 29.700 0.048 0.000 1.048 77 E HN 0.880 nan 8.360 nan 0.000 0.488 78 G N 1.825 110.609 108.800 -0.027 0.000 2.232 78 G HA2 -0.257 3.696 3.960 -0.012 0.000 0.226 78 G HA3 -0.257 3.696 3.960 -0.012 0.000 0.226 78 G C 0.965 175.830 174.900 -0.058 0.000 0.996 78 G CA 0.243 45.314 45.100 -0.048 0.000 0.626 78 G HN 0.214 nan 8.290 nan 0.000 0.509 79 N N 1.369 120.046 118.700 -0.038 0.000 2.392 79 N HA 0.067 4.800 4.740 -0.012 0.000 0.177 79 N C 0.884 176.367 175.510 -0.044 0.000 1.066 79 N CA 0.983 54.016 53.050 -0.029 0.000 0.895 79 N CB 0.107 38.595 38.487 0.002 0.000 0.988 79 N HN 0.806 nan 8.380 nan 0.000 0.457 80 E N 1.320 121.475 120.200 -0.075 0.000 2.373 80 E HA 0.109 4.452 4.350 -0.012 0.000 0.263 80 E C -0.493 175.994 176.600 -0.190 0.000 1.073 80 E CA 0.105 56.461 56.400 -0.075 0.000 0.894 80 E CB 0.874 30.578 29.700 0.006 0.000 1.008 80 E HN 0.110 nan 8.360 nan 0.000 0.420 81 Q N 1.358 121.117 119.800 -0.068 0.000 2.327 81 Q HA 0.358 4.691 4.340 -0.012 0.000 0.270 81 Q C -1.236 174.847 176.000 0.138 0.000 1.022 81 Q CA -0.632 55.132 55.803 -0.065 0.000 0.773 81 Q CB 1.272 30.006 28.738 -0.007 0.000 1.251 81 Q HN 0.356 nan 8.270 nan 0.000 0.457 82 F N 3.440 123.379 119.950 -0.019 0.000 2.405 82 F HA 0.516 5.037 4.527 -0.009 0.000 0.355 82 F C 0.179 175.962 175.800 -0.028 0.000 1.121 82 F CA -1.268 56.717 58.000 -0.025 0.000 1.112 82 F CB 0.503 39.487 39.000 -0.027 0.000 1.126 82 F HN 0.326 nan 8.300 nan 0.000 0.481 83 I N 3.582 124.244 120.570 0.153 0.000 2.512 83 I HA 0.253 4.416 4.170 -0.012 0.000 0.287 83 I C -0.384 175.740 176.117 0.012 0.000 1.069 83 I CA -0.947 60.387 61.300 0.057 0.000 1.056 83 I CB 1.761 39.773 38.000 0.020 0.000 1.229 83 I HN 0.342 nan 8.210 nan 0.000 0.429 84 N N 3.492 122.189 118.700 -0.004 0.000 2.453 84 N HA 0.313 5.046 4.740 -0.012 0.000 0.253 84 N C -0.027 175.450 175.510 -0.055 0.000 1.252 84 N CA -0.100 52.932 53.050 -0.030 0.000 0.917 84 N CB 1.339 39.809 38.487 -0.029 0.000 1.117 84 N HN 0.739 nan 8.380 nan 0.000 0.442 85 A N 0.788 123.570 122.820 -0.063 0.000 2.409 85 A HA 0.484 4.797 4.320 -0.012 0.000 0.267 85 A C 1.046 178.578 177.584 -0.087 0.000 1.127 85 A CA -0.065 51.921 52.037 -0.086 0.000 0.795 85 A CB 0.179 19.136 19.000 -0.072 0.000 1.061 85 A HN 0.749 nan 8.150 nan 0.000 0.502 86 A N 2.998 125.747 122.820 -0.118 0.000 1.935 86 A HA 0.210 4.523 4.320 -0.012 0.000 0.214 86 A C 0.925 178.467 177.584 -0.071 0.000 1.178 86 A CA 1.326 53.305 52.037 -0.097 0.000 0.640 86 A CB -0.065 18.862 19.000 -0.121 0.000 0.825 86 A HN 0.813 nan 8.150 nan 0.000 0.447 87 K N -0.912 119.434 120.400 -0.089 0.000 2.502 87 K HA 0.740 5.053 4.320 -0.012 0.000 0.257 87 K C -1.721 174.896 176.600 0.028 0.000 0.938 87 K CA -0.616 55.665 56.287 -0.010 0.000 0.819 87 K CB 1.921 34.441 32.500 0.034 0.000 1.333 87 K HN 0.067 nan 8.250 nan 0.000 0.434 88 I N 2.676 123.308 120.570 0.104 0.000 2.439 88 I HA 0.384 4.547 4.170 -0.012 0.000 0.285 88 I C -0.870 175.419 176.117 0.287 0.000 1.021 88 I CA -0.805 60.597 61.300 0.172 0.000 1.091 88 I CB 1.487 39.546 38.000 0.098 0.000 1.242 88 I HN 0.484 nan 8.210 nan 0.000 0.439 89 I N 5.968 126.709 120.570 0.284 0.000 2.466 89 I HA 0.415 4.578 4.170 -0.012 0.000 0.279 89 I C 0.123 176.439 176.117 0.331 0.000 1.033 89 I CA -0.547 60.924 61.300 0.286 0.000 1.123 89 I CB 1.043 39.203 38.000 0.267 0.000 1.237 89 I HN 0.498 nan 8.210 nan 0.000 0.460 90 R N 3.219 123.856 120.500 0.229 0.000 2.594 90 R HA 0.152 4.485 4.340 -0.012 0.000 0.272 90 R C 0.496 176.916 176.300 0.199 0.000 1.074 90 R CA -0.469 55.724 56.100 0.155 0.000 1.105 90 R CB 0.419 30.717 30.300 -0.004 0.000 1.008 90 R HN 0.497 nan 8.270 nan 0.000 0.472 91 H N 3.915 122.959 119.070 -0.042 0.000 3.064 91 H HA -0.032 4.516 4.556 -0.012 0.000 0.329 91 H C -1.568 173.700 175.328 -0.101 0.000 1.020 91 H CA -0.949 54.894 56.048 -0.341 0.000 1.402 91 H CB 1.196 30.585 29.762 -0.622 0.000 1.379 91 H HN 0.399 nan 8.280 nan 0.000 0.594 92 P HA -0.112 nan 4.420 nan 0.000 0.217 92 P C 0.346 177.652 177.300 0.011 0.000 1.148 92 P CA 1.698 64.721 63.100 -0.128 0.000 0.828 92 P CB 0.229 31.809 31.700 -0.199 0.000 0.783 93 K N -1.921 118.589 120.400 0.183 0.000 2.498 93 K HA 0.091 4.404 4.320 -0.012 0.000 0.207 93 K C 0.013 176.716 176.600 0.173 0.000 1.033 93 K CA -0.625 55.774 56.287 0.187 0.000 1.138 93 K CB -0.142 32.476 32.500 0.196 0.000 0.860 93 K HN 0.118 nan 8.250 nan 0.000 0.490 94 Y N 1.922 122.261 120.300 0.065 0.000 2.511 94 Y HA 0.022 4.563 4.550 -0.014 0.000 0.332 94 Y C -0.399 175.491 175.900 -0.017 0.000 1.177 94 Y CA -0.406 57.694 58.100 -0.000 0.000 1.422 94 Y CB 0.341 38.799 38.460 -0.004 0.000 1.271 94 Y HN 0.012 nan 8.280 nan 0.000 0.550 95 N N 4.940 123.206 118.700 -0.723 0.000 2.443 95 N HA 0.269 5.003 4.740 -0.012 0.000 0.269 95 N C 0.502 175.468 175.510 -0.907 0.000 0.985 95 N CA -0.732 51.926 53.050 -0.653 0.000 0.921 95 N CB 0.700 39.000 38.487 -0.311 0.000 1.195 95 N HN 0.591 nan 8.380 nan 0.000 0.492 96 R N 1.774 121.834 120.500 -0.734 0.000 2.148 96 R HA -0.061 4.272 4.340 -0.012 0.000 0.227 96 R C 0.190 176.319 176.300 -0.284 0.000 1.103 96 R CA 1.101 56.928 56.100 -0.454 0.000 0.983 96 R CB -0.069 30.102 30.300 -0.214 0.000 0.874 96 R HN 0.715 nan 8.270 nan 0.000 0.451 97 D N -0.891 119.350 120.400 -0.265 0.000 2.149 97 D HA -0.061 4.572 4.640 -0.012 0.000 0.206 97 D C 1.746 177.905 176.300 -0.236 0.000 0.967 97 D CA 1.843 55.720 54.000 -0.206 0.000 0.848 97 D CB -0.037 40.669 40.800 -0.158 0.000 0.998 97 D HN 0.310 nan 8.370 nan 0.000 0.474 98 T N -1.727 112.680 114.554 -0.245 0.000 3.037 98 T HA 0.173 4.516 4.350 -0.012 0.000 0.251 98 T C 1.473 176.002 174.700 -0.286 0.000 1.079 98 T CA -0.041 61.913 62.100 -0.243 0.000 1.067 98 T CB 0.270 69.041 68.868 -0.160 0.000 0.948 98 T HN 0.182 nan 8.240 nan 0.000 0.496 99 L N -0.107 120.955 121.223 -0.269 0.000 4.759 99 L HA -0.152 4.181 4.340 -0.012 0.000 0.419 99 L C -0.023 176.865 176.870 0.029 0.000 1.093 99 L CA 0.419 55.181 54.840 -0.130 0.000 1.037 99 L CB -2.483 39.388 42.059 -0.312 0.000 2.095 99 L HN 0.346 nan 8.230 nan 0.000 0.739 100 D N 1.938 122.322 120.400 -0.027 0.000 2.472 100 D HA 0.067 4.700 4.640 -0.012 0.000 0.237 100 D C 0.995 177.351 176.300 0.094 0.000 1.141 100 D CA 0.865 54.888 54.000 0.039 0.000 0.875 100 D CB 0.296 41.091 40.800 -0.009 0.000 1.192 100 D HN 0.270 nan 8.370 nan 0.000 0.450 101 N N 2.203 120.953 118.700 0.083 0.000 2.738 101 N HA -0.238 4.495 4.740 -0.012 0.000 0.249 101 N C -1.006 174.483 175.510 -0.035 0.000 1.047 101 N CA 0.485 53.496 53.050 -0.065 0.000 0.707 101 N CB -0.937 37.429 38.487 -0.202 0.000 0.937 101 N HN 0.505 nan 8.380 nan 0.000 0.545 102 D N 1.300 121.730 120.400 0.050 0.000 2.508 102 D HA 0.486 5.119 4.640 -0.012 0.000 0.224 102 D C -0.022 176.194 176.300 -0.140 0.000 1.171 102 D CA 0.035 54.048 54.000 0.022 0.000 1.006 102 D CB -0.135 40.785 40.800 0.199 0.000 1.073 102 D HN 0.481 nan 8.370 nan 0.000 0.513 103 I N 2.116 122.538 120.570 -0.247 0.000 2.841 103 I HA 0.449 4.612 4.170 -0.012 0.000 0.298 103 I C -1.848 174.244 176.117 -0.041 0.000 1.304 103 I CA -0.857 60.328 61.300 -0.192 0.000 1.019 103 I CB 1.827 39.580 38.000 -0.412 0.000 1.282 103 I HN 0.204 nan 8.210 nan 0.000 0.432 104 M N 7.088 126.752 119.600 0.106 0.000 2.470 104 M HA 0.548 5.021 4.480 -0.012 0.000 0.285 104 M C -2.282 174.180 176.300 0.270 0.000 1.213 104 M CA -0.567 54.864 55.300 0.218 0.000 0.901 104 M CB 2.227 34.892 32.600 0.109 0.000 1.718 104 M HN 0.487 nan 8.290 nan 0.000 0.469 105 L N 4.791 126.204 121.223 0.317 0.000 2.329 105 L HA 0.640 4.973 4.340 -0.012 0.000 0.279 105 L C -1.075 175.967 176.870 0.286 0.000 1.014 105 L CA -0.740 54.266 54.840 0.276 0.000 0.814 105 L CB 2.076 44.241 42.059 0.177 0.000 1.257 105 L HN 0.666 nan 8.230 nan 0.000 0.424 106 I N 3.173 123.893 120.570 0.250 0.000 2.389 106 I HA 0.312 4.475 4.170 -0.012 0.000 0.288 106 I C -0.171 175.881 176.117 -0.109 0.000 0.999 106 I CA -0.606 60.748 61.300 0.091 0.000 1.129 106 I CB 1.859 39.877 38.000 0.030 0.000 1.288 106 I HN 0.510 nan 8.210 nan 0.000 0.444 107 K N 7.330 127.472 120.400 -0.430 0.000 2.201 107 K HA 0.530 4.843 4.320 -0.012 0.000 0.278 107 K C -0.908 175.364 176.600 -0.546 0.000 1.027 107 K CA -0.550 55.094 56.287 -1.071 0.000 0.909 107 K CB 0.929 32.680 32.500 -1.247 0.000 1.062 107 K HN 0.542 nan 8.250 nan 0.000 0.465 108 L N 3.116 124.034 121.223 -0.509 0.000 2.375 108 L HA 0.136 4.469 4.340 -0.012 0.000 0.271 108 L C 1.601 178.336 176.870 -0.225 0.000 1.107 108 L CA -0.451 54.226 54.840 -0.270 0.000 0.806 108 L CB 1.517 43.464 42.059 -0.186 0.000 1.146 108 L HN 0.783 nan 8.230 nan 0.000 0.447 109 S N -0.544 115.072 115.700 -0.140 0.000 2.481 109 S HA 0.023 4.486 4.470 -0.012 0.000 0.231 109 S C 0.643 175.194 174.600 -0.082 0.000 0.996 109 S CA -0.039 58.099 58.200 -0.104 0.000 0.942 109 S CB -0.069 63.089 63.200 -0.069 0.000 0.768 109 S HN 0.608 nan 8.310 nan 0.000 0.520 110 S N 2.048 117.703 115.700 -0.076 0.000 2.570 110 S HA 0.640 5.103 4.470 -0.012 0.000 0.286 110 S C -3.118 171.444 174.600 -0.063 0.000 1.099 110 S CA -1.439 56.727 58.200 -0.057 0.000 0.913 110 S CB 1.758 64.939 63.200 -0.033 0.000 1.085 110 S HN 0.068 nan 8.310 nan 0.000 0.480 111 P HA 0.318 nan 4.420 nan 0.000 0.271 111 P C -0.835 176.456 177.300 -0.015 0.000 1.216 111 P CA -0.228 62.852 63.100 -0.033 0.000 0.771 111 P CB 0.236 31.929 31.700 -0.012 0.000 0.864 112 A N 3.252 126.070 122.820 -0.004 0.000 2.445 112 A HA 0.233 4.546 4.320 -0.012 0.000 0.242 112 A C -0.013 177.580 177.584 0.015 0.000 1.075 112 A CA -0.167 51.877 52.037 0.012 0.000 0.777 112 A CB -0.068 18.950 19.000 0.030 0.000 1.013 112 A HN 0.397 nan 8.150 nan 0.000 0.493 113 V N 4.362 124.283 119.914 0.012 0.000 2.385 113 V HA 0.135 4.248 4.120 -0.012 0.000 0.269 113 V C 0.120 176.226 176.094 0.020 0.000 1.043 113 V CA -0.477 61.830 62.300 0.011 0.000 0.906 113 V CB 0.741 32.565 31.823 0.001 0.000 0.995 113 V HN 0.614 nan 8.190 nan 0.000 0.467 114 I N 6.419 127.004 120.570 0.025 0.000 2.471 114 I HA 0.321 4.484 4.170 -0.012 0.000 0.286 114 I C 0.358 176.490 176.117 0.025 0.000 1.079 114 I CA 0.480 61.799 61.300 0.032 0.000 1.398 114 I CB 0.463 38.485 38.000 0.037 0.000 1.403 114 I HN 0.971 nan 8.210 nan 0.000 0.530 115 N N 4.285 123.002 118.700 0.028 0.000 3.635 115 N HA 0.392 5.125 4.740 -0.012 0.000 0.347 115 N C 0.059 175.584 175.510 0.025 0.000 1.596 115 N CA -0.220 52.842 53.050 0.021 0.000 0.778 115 N CB 0.295 38.790 38.487 0.013 0.000 2.436 115 N HN 0.264 nan 8.380 nan 0.000 0.569 116 A N -1.032 121.799 122.820 0.019 0.000 2.169 116 A HA 0.221 4.534 4.320 -0.012 0.000 0.212 116 A C 1.375 178.971 177.584 0.019 0.000 1.153 116 A CA 0.532 52.580 52.037 0.019 0.000 0.756 116 A CB -0.516 18.491 19.000 0.012 0.000 0.813 116 A HN 0.525 nan 8.150 nan 0.000 0.471 117 R N -1.593 118.918 120.500 0.020 0.000 2.487 117 R HA 0.290 4.623 4.340 -0.012 0.000 0.272 117 R C -0.953 175.365 176.300 0.031 0.000 0.928 117 R CA 0.192 56.303 56.100 0.020 0.000 1.077 117 R CB 1.259 31.568 30.300 0.016 0.000 1.265 117 R HN 0.202 nan 8.270 nan 0.000 0.537 118 V N 0.833 120.770 119.914 0.038 0.000 2.482 118 V HA 0.470 4.583 4.120 -0.012 0.000 0.295 118 V C -0.758 175.375 176.094 0.065 0.000 1.026 118 V CA -0.615 61.716 62.300 0.052 0.000 0.856 118 V CB 1.633 33.483 31.823 0.046 0.000 1.001 118 V HN 0.148 nan 8.190 nan 0.000 0.424 119 S N 3.398 119.154 115.700 0.093 0.000 2.587 119 S HA 0.703 5.166 4.470 -0.012 0.000 0.269 119 S C -0.392 174.302 174.600 0.157 0.000 1.154 119 S CA 0.059 58.323 58.200 0.108 0.000 0.824 119 S CB 2.266 65.527 63.200 0.101 0.000 1.118 119 S HN 1.067 nan 8.310 nan 0.000 0.462 120 T N 0.719 115.351 114.554 0.130 0.000 2.918 120 T HA 0.706 5.049 4.350 -0.012 0.000 0.283 120 T C -0.254 174.507 174.700 0.102 0.000 1.001 120 T CA -0.553 61.623 62.100 0.127 0.000 1.041 120 T CB 0.932 69.852 68.868 0.087 0.000 1.028 120 T HN 0.663 nan 8.240 nan 0.000 0.511 121 I N 2.210 122.798 120.570 0.031 0.000 2.378 121 I HA 0.423 4.586 4.170 -0.012 0.000 0.291 121 I C 0.148 176.218 176.117 -0.079 0.000 0.992 121 I CA -0.249 60.966 61.300 -0.142 0.000 1.154 121 I CB 1.772 39.468 38.000 -0.506 0.000 1.315 121 I HN 0.928 nan 8.210 nan 0.000 0.448 122 S N 6.905 122.564 115.700 -0.068 0.000 2.572 122 S HA 0.450 4.913 4.470 -0.012 0.000 0.279 122 S C 0.117 174.703 174.600 -0.023 0.000 1.341 122 S CA -0.767 57.416 58.200 -0.028 0.000 1.043 122 S CB 0.398 63.588 63.200 -0.017 0.000 0.887 122 S HN 0.572 nan 8.310 nan 0.000 0.516 123 L N 2.679 123.903 121.223 0.001 0.000 2.464 123 L HA 0.326 4.659 4.340 -0.012 0.000 0.264 123 L C -1.853 175.040 176.870 0.040 0.000 1.199 123 L CA -1.892 52.962 54.840 0.022 0.000 0.818 123 L CB -0.023 42.048 42.059 0.021 0.000 1.102 123 L HN 0.454 nan 8.230 nan 0.000 0.473 124 P HA 0.120 nan 4.420 nan 0.000 0.280 124 P C -0.652 176.770 177.300 0.202 0.000 1.244 124 P CA -0.368 62.805 63.100 0.122 0.000 0.784 124 P CB 1.008 32.811 31.700 0.173 0.000 0.913 128 P HA 0.471 nan 4.420 nan 0.000 0.275 128 P C -2.656 174.384 177.300 -0.433 0.000 1.266 128 P CA -1.095 61.545 63.100 -0.767 0.000 0.793 128 P CB -0.435 30.886 31.700 -0.632 0.000 1.074 129 P HA 0.237 nan 4.420 nan 0.000 0.271 129 P C -0.684 176.478 177.300 -0.230 0.000 1.216 129 P CA 0.133 63.033 63.100 -0.332 0.000 0.771 129 P CB 0.286 31.648 31.700 -0.563 0.000 0.864 133 G N 0.858 109.639 108.800 -0.031 0.000 2.213 133 G HA2 -0.095 3.858 3.960 -0.012 0.000 0.236 133 G HA3 -0.095 3.858 3.960 -0.012 0.000 0.236 133 G C 0.486 175.366 174.900 -0.034 0.000 0.991 133 G CA 0.568 45.648 45.100 -0.033 0.000 0.629 133 G HN 1.678 nan 8.290 nan 0.000 0.517 134 T N 1.724 116.258 114.554 -0.034 0.000 2.870 134 T HA 0.425 4.768 4.350 -0.012 0.000 0.300 134 T C 0.268 174.950 174.700 -0.030 0.000 0.989 134 T CA 0.158 62.240 62.100 -0.030 0.000 1.139 134 T CB 1.724 70.571 68.868 -0.036 0.000 0.920 134 T HN 0.393 nan 8.240 nan 0.000 0.537 135 E N 1.457 121.646 120.200 -0.018 0.000 2.338 135 E HA 0.303 4.646 4.350 -0.012 0.000 0.272 135 E C -0.838 175.759 176.600 -0.005 0.000 1.029 135 E CA -0.450 55.944 56.400 -0.009 0.000 0.872 135 E CB 0.453 30.164 29.700 0.017 0.000 1.015 135 E HN 0.644 nan 8.360 nan 0.000 0.417 136 c N 3.399 121.994 118.600 -0.009 0.000 2.994 136 c HA 0.483 5.046 4.570 -0.012 0.000 0.304 136 c C -0.993 173.099 174.090 0.004 0.000 1.273 136 c CA -0.889 55.432 56.329 -0.013 0.000 1.537 136 c CB 1.241 43.722 42.510 -0.048 0.000 2.001 136 c HN 0.705 nan 8.230 nan 0.000 0.471 137 L N 2.743 123.972 121.223 0.010 0.000 2.298 137 L HA 0.704 5.037 4.340 -0.012 0.000 0.284 137 L C -0.750 176.116 176.870 -0.006 0.000 1.013 137 L CA 0.043 54.897 54.840 0.024 0.000 0.824 137 L CB 0.396 42.494 42.059 0.065 0.000 1.221 137 L HN 0.547 nan 8.230 nan 0.000 0.418 138 I N 4.046 124.595 120.570 -0.036 0.000 2.441 138 I HA 0.653 4.816 4.170 -0.012 0.000 0.295 138 I C -0.231 175.844 176.117 -0.069 0.000 0.994 138 I CA -0.373 60.900 61.300 -0.044 0.000 1.144 138 I CB 1.939 39.908 38.000 -0.052 0.000 1.314 138 I HN 0.713 nan 8.210 nan 0.000 0.445 139 S N 3.152 118.813 115.700 -0.065 0.000 2.556 139 S HA 0.996 5.459 4.470 -0.012 0.000 0.271 139 S C -0.559 173.924 174.600 -0.194 0.000 1.135 139 S CA -0.672 57.424 58.200 -0.174 0.000 0.858 139 S CB 2.383 65.460 63.200 -0.205 0.000 1.114 139 S HN 1.167 nan 8.310 nan 0.000 0.468 140 G N 0.080 108.672 108.800 -0.348 0.000 2.313 140 G HA2 0.375 4.328 3.960 -0.012 0.000 0.296 140 G HA3 0.375 4.328 3.960 -0.012 0.000 0.296 140 G C -1.436 173.219 174.900 -0.408 0.000 1.356 140 G CA -0.807 44.092 45.100 -0.335 0.000 0.833 140 G HN 0.646 nan 8.290 nan 0.000 0.552 141 W N 1.335 122.625 121.300 -0.017 0.000 3.151 141 W HA 0.407 5.061 4.660 -0.010 0.000 0.424 141 W C 1.054 177.621 176.519 0.079 0.000 1.012 141 W CA -0.153 57.158 57.345 -0.055 0.000 2.018 141 W CB 0.758 30.058 29.460 -0.266 0.000 1.087 141 W HN 0.787 nan 8.180 nan 0.000 0.740 142 G N 1.221 110.161 108.800 0.233 0.000 2.634 142 G HA2 -0.067 3.886 3.960 -0.012 0.000 0.255 142 G HA3 -0.067 3.886 3.960 -0.012 0.000 0.255 142 G C 0.149 175.102 174.900 0.089 0.000 1.205 142 G CA -0.404 44.839 45.100 0.238 0.000 0.884 142 G HN -0.046 nan 8.290 nan 0.000 0.549 143 N N -0.802 117.846 118.700 -0.086 0.000 2.294 143 N HA -0.060 4.673 4.740 -0.012 0.000 0.248 143 N C 1.571 176.938 175.510 -0.240 0.000 1.242 143 N CA 0.910 53.653 53.050 -0.511 0.000 0.848 143 N CB 0.836 38.948 38.487 -0.624 0.000 1.084 143 N HN 0.519 nan 8.380 nan 0.000 0.457 144 T N 0.350 114.766 114.554 -0.229 0.000 3.069 144 T HA 0.287 4.630 4.350 -0.012 0.000 0.252 144 T C 0.667 175.306 174.700 -0.103 0.000 1.053 144 T CA -0.122 61.904 62.100 -0.122 0.000 0.964 144 T CB -0.119 68.701 68.868 -0.080 0.000 1.005 144 T HN 0.269 nan 8.240 nan 0.000 0.532 145 L N 0.965 122.107 121.223 -0.135 0.000 2.365 145 L HA 0.476 4.809 4.340 -0.012 0.000 0.273 145 L C 0.968 177.761 176.870 -0.128 0.000 1.000 145 L CA -0.768 54.018 54.840 -0.090 0.000 0.819 145 L CB 2.193 44.218 42.059 -0.055 0.000 1.284 145 L HN 0.013 nan 8.230 nan 0.000 0.418 146 S N 2.060 117.656 115.700 -0.173 0.000 2.428 146 S HA 0.113 4.576 4.470 -0.012 0.000 0.230 146 S C -0.151 174.022 174.600 -0.712 0.000 1.014 146 S CA 1.073 59.013 58.200 -0.433 0.000 0.957 146 S CB -0.026 62.837 63.200 -0.562 0.000 0.784 146 S HN 0.362 nan 8.310 nan 0.000 0.499 147 F N 0.467 120.489 119.950 0.120 0.000 2.828 147 F HA 0.629 5.149 4.527 -0.012 0.000 0.355 147 F C 0.501 176.335 175.800 0.057 0.000 1.200 147 F CA -0.445 57.618 58.000 0.105 0.000 1.062 147 F CB 1.399 40.436 39.000 0.062 0.000 1.351 147 F HN 0.142 nan 8.300 nan 0.000 0.504 148 G N 1.221 110.124 108.800 0.171 0.000 2.334 148 G HA2 0.513 4.466 3.960 -0.012 0.000 0.315 148 G HA3 0.513 4.466 3.960 -0.012 0.000 0.315 148 G C -2.065 172.858 174.900 0.038 0.000 1.284 148 G CA -0.367 44.795 45.100 0.104 0.000 0.985 148 G HN 1.073 nan 8.290 nan 0.000 0.504 149 A N -0.021 122.817 122.820 0.031 0.000 2.411 149 A HA 0.715 5.028 4.320 -0.012 0.000 0.285 149 A C -1.139 176.427 177.584 -0.030 0.000 1.129 149 A CA 0.207 52.236 52.037 -0.013 0.000 0.736 149 A CB 1.778 20.880 19.000 0.170 0.000 1.186 149 A HN 1.145 nan 8.150 nan 0.000 0.445 150 D N 2.056 122.346 120.400 -0.183 0.000 2.346 150 D HA 0.359 4.992 4.640 -0.012 0.000 0.255 150 D C -1.615 174.584 176.300 -0.169 0.000 1.276 150 D CA -0.019 53.928 54.000 -0.088 0.000 0.941 150 D CB 0.164 40.936 40.800 -0.046 0.000 1.199 150 D HN 0.364 nan 8.370 nan 0.000 0.537 151 Y N 3.339 123.666 120.300 0.045 0.000 2.365 151 Y HA 0.356 4.900 4.550 -0.009 0.000 0.340 151 Y C -1.370 174.561 175.900 0.052 0.000 1.016 151 Y CA -1.383 56.751 58.100 0.055 0.000 1.196 151 Y CB 0.803 39.300 38.460 0.062 0.000 1.167 151 Y HN 0.229 nan 8.280 nan 0.000 0.509 152 P HA 0.154 nan 4.420 nan 0.000 0.276 152 P C -0.487 176.912 177.300 0.164 0.000 1.252 152 P CA -0.248 62.929 63.100 0.129 0.000 0.802 152 P CB 1.678 33.428 31.700 0.082 0.000 1.035 153 D N -1.081 119.390 120.400 0.119 0.000 2.422 153 D HA 0.062 4.695 4.640 -0.012 0.000 0.218 153 D C 0.164 176.552 176.300 0.146 0.000 1.047 153 D CA 0.678 54.729 54.000 0.086 0.000 0.885 153 D CB 0.524 41.345 40.800 0.035 0.000 1.035 153 D HN 0.483 nan 8.370 nan 0.000 0.502 154 E N 0.633 120.885 120.200 0.087 0.000 2.242 154 E HA 0.290 4.633 4.350 -0.012 0.000 0.275 154 E C -0.451 176.014 176.600 -0.225 0.000 1.002 154 E CA -0.995 55.335 56.400 -0.117 0.000 0.841 154 E CB 2.159 31.757 29.700 -0.171 0.000 1.109 154 E HN -0.104 nan 8.360 nan 0.000 0.394 155 L N 3.023 123.912 121.223 -0.557 0.000 2.499 155 L HA 0.020 4.353 4.340 -0.012 0.000 0.273 155 L C -0.490 176.047 176.870 -0.554 0.000 1.195 155 L CA 0.668 54.936 54.840 -0.953 0.000 0.882 155 L CB 0.059 41.622 42.059 -0.827 0.000 1.133 155 L HN 0.294 nan 8.230 nan 0.000 0.483 156 K N 4.279 124.346 120.400 -0.555 0.000 2.156 156 K HA 0.511 4.824 4.320 -0.012 0.000 0.254 156 K C -1.025 175.320 176.600 -0.424 0.000 0.950 156 K CA -0.454 55.602 56.287 -0.384 0.000 0.849 156 K CB 1.648 33.989 32.500 -0.265 0.000 1.100 156 K HN 0.617 nan 8.250 nan 0.000 0.434 157 c N 1.906 120.176 118.600 -0.551 0.000 2.707 157 c HA 0.675 5.238 4.570 -0.012 0.000 0.313 157 c C -0.881 172.840 174.090 -0.615 0.000 1.209 157 c CA -0.852 55.111 56.329 -0.611 0.000 1.635 157 c CB 1.294 43.312 42.510 -0.819 0.000 2.206 157 c HN 0.744 nan 8.230 nan 0.000 0.485 158 L N 2.343 123.399 121.223 -0.279 0.000 2.455 158 L HA 0.563 4.896 4.340 -0.012 0.000 0.264 158 L C -1.438 175.482 176.870 0.084 0.000 0.968 158 L CA 0.137 54.950 54.840 -0.045 0.000 0.827 158 L CB 1.779 43.844 42.059 0.009 0.000 1.317 158 L HN 0.600 nan 8.230 nan 0.000 0.407 159 D N 4.736 125.267 120.400 0.218 0.000 2.317 159 D HA 0.682 5.315 4.640 -0.012 0.000 0.234 159 D C -0.679 175.761 176.300 0.234 0.000 1.112 159 D CA 0.174 54.293 54.000 0.199 0.000 0.840 159 D CB 1.875 42.804 40.800 0.215 0.000 1.078 159 D HN 0.752 nan 8.370 nan 0.000 0.486 160 A N 3.663 126.543 122.820 0.101 0.000 2.520 160 A HA 0.673 4.986 4.320 -0.012 0.000 0.298 160 A C -2.869 174.618 177.584 -0.162 0.000 1.051 160 A CA -1.446 50.571 52.037 -0.034 0.000 0.690 160 A CB 2.111 21.090 19.000 -0.034 0.000 1.281 160 A HN 0.199 nan 8.150 nan 0.000 0.402 161 P HA 0.398 nan 4.420 nan 0.000 0.282 161 P C -0.348 176.846 177.300 -0.175 0.000 1.249 161 P CA -0.335 62.642 63.100 -0.206 0.000 0.806 161 P CB 0.999 32.555 31.700 -0.240 0.000 0.984 162 V N 3.711 123.581 119.914 -0.073 0.000 2.572 162 V HA 0.041 4.154 4.120 -0.012 0.000 0.291 162 V C 0.850 176.935 176.094 -0.016 0.000 1.039 162 V CA 0.114 62.419 62.300 0.007 0.000 1.055 162 V CB -0.343 31.519 31.823 0.065 0.000 0.969 162 V HN 0.339 nan 8.190 nan 0.000 0.482 163 L N 4.048 125.276 121.223 0.009 0.000 2.399 163 L HA 0.457 4.790 4.340 -0.012 0.000 0.265 163 L C 0.994 177.886 176.870 0.037 0.000 1.089 163 L CA -0.584 54.256 54.840 0.000 0.000 0.802 163 L CB 1.501 43.557 42.059 -0.006 0.000 1.180 163 L HN 0.801 nan 8.230 nan 0.000 0.454 164 T N -2.399 112.168 114.554 0.022 0.000 2.856 164 T HA -0.031 4.312 4.350 -0.012 0.000 0.306 164 T C 0.740 175.469 174.700 0.048 0.000 1.062 164 T CA -0.276 61.841 62.100 0.028 0.000 1.083 164 T CB 1.136 70.013 68.868 0.016 0.000 0.984 164 T HN 0.721 nan 8.240 nan 0.000 0.542 165 Q N 0.916 120.744 119.800 0.048 0.000 2.084 165 Q HA -0.148 4.185 4.340 -0.012 0.000 0.202 165 Q C 2.419 178.452 176.000 0.056 0.000 0.978 165 Q CA 1.582 57.422 55.803 0.062 0.000 0.844 165 Q CB -0.691 28.076 28.738 0.050 0.000 0.898 165 Q HN 0.937 nan 8.270 nan 0.000 0.426 166 A N 0.881 123.724 122.820 0.040 0.000 1.877 166 A HA -0.234 4.079 4.320 -0.012 0.000 0.216 166 A C 1.793 179.399 177.584 0.037 0.000 1.186 166 A CA 1.686 53.744 52.037 0.036 0.000 0.620 166 A CB -0.589 18.426 19.000 0.024 0.000 0.822 166 A HN 0.529 nan 8.150 nan 0.000 0.443 167 E N -1.134 119.085 120.200 0.032 0.000 2.085 167 E HA -0.228 4.115 4.350 -0.012 0.000 0.194 167 E C 2.077 178.701 176.600 0.039 0.000 0.994 167 E CA 1.271 57.686 56.400 0.025 0.000 0.801 167 E CB -0.359 29.352 29.700 0.018 0.000 0.743 167 E HN 0.675 nan 8.360 nan 0.000 0.453 168 c N 0.929 119.571 118.600 0.069 0.000 2.462 168 c HA -0.109 4.454 4.570 -0.012 0.000 0.278 168 c C 2.319 176.500 174.090 0.152 0.000 1.253 168 c CA 0.926 57.325 56.329 0.115 0.000 1.713 168 c CB -0.529 42.052 42.510 0.119 0.000 2.049 168 c HN 0.342 nan 8.230 nan 0.000 0.477 169 K N 0.578 121.048 120.400 0.117 0.000 2.148 169 K HA -0.033 4.280 4.320 -0.012 0.000 0.204 169 K C 2.133 178.786 176.600 0.089 0.000 1.050 169 K CA 1.381 57.741 56.287 0.121 0.000 0.942 169 K CB -0.284 32.269 32.500 0.090 0.000 0.724 169 K HN 0.537 nan 8.250 nan 0.000 0.446 170 A N 1.140 123.988 122.820 0.047 0.000 1.968 170 A HA -0.083 4.230 4.320 -0.012 0.000 0.217 170 A C 2.131 179.691 177.584 -0.040 0.000 1.169 170 A CA 1.380 53.423 52.037 0.011 0.000 0.638 170 A CB -0.294 18.708 19.000 0.004 0.000 0.812 170 A HN 0.136 nan 8.150 nan 0.000 0.446 171 S N -1.640 114.010 115.700 -0.083 0.000 2.402 171 S HA -0.050 4.413 4.470 -0.012 0.000 0.229 171 S C -0.060 174.230 174.600 -0.517 0.000 1.021 171 S CA 0.891 58.897 58.200 -0.324 0.000 0.974 171 S CB -0.289 62.668 63.200 -0.405 0.000 0.800 171 S HN 0.630 nan 8.310 nan 0.000 0.484 172 Y N 0.533 120.859 120.300 0.043 0.000 2.477 172 Y HA 0.375 4.918 4.550 -0.011 0.000 0.340 172 Y C -2.918 173.033 175.900 0.086 0.000 0.987 172 Y CA -3.069 55.082 58.100 0.085 0.000 1.127 172 Y CB 0.017 38.568 38.460 0.150 0.000 1.139 172 Y HN 0.000 nan 8.280 nan 0.000 0.637 173 P HA 0.016 nan 4.420 nan 0.000 0.260 173 P C 1.067 178.436 177.300 0.115 0.000 1.172 173 P CA 1.798 64.961 63.100 0.105 0.000 0.760 173 P CB 0.596 32.331 31.700 0.058 0.000 0.773 174 G N 2.952 111.811 108.800 0.099 0.000 2.175 174 G HA2 -0.300 3.653 3.960 -0.012 0.000 0.265 174 G HA3 -0.300 3.653 3.960 -0.012 0.000 0.265 174 G C 0.978 175.929 174.900 0.085 0.000 0.979 174 G CA 0.239 45.385 45.100 0.076 0.000 0.663 174 G HN 0.534 nan 8.290 nan 0.000 0.533 175 K N -0.665 119.824 120.400 0.148 0.000 2.399 175 K HA 0.291 4.604 4.320 -0.012 0.000 0.196 175 K C 0.973 177.694 176.600 0.201 0.000 1.103 175 K CA -0.045 56.333 56.287 0.151 0.000 0.986 175 K CB 0.840 33.491 32.500 0.252 0.000 0.952 175 K HN 0.382 nan 8.250 nan 0.000 0.541 176 I N 4.199 124.897 120.570 0.213 0.000 2.363 176 I HA 0.015 4.178 4.170 -0.012 0.000 0.292 176 I C 1.096 177.298 176.117 0.142 0.000 1.075 176 I CA 0.172 61.593 61.300 0.201 0.000 1.333 176 I CB 0.140 38.245 38.000 0.175 0.000 1.415 176 I HN 0.086 nan 8.210 nan 0.000 0.502 177 T N 2.206 116.845 114.554 0.141 0.000 2.770 177 T HA 0.142 4.485 4.350 -0.012 0.000 0.281 177 T C 1.072 175.837 174.700 0.107 0.000 0.981 177 T CA -0.439 61.722 62.100 0.102 0.000 0.955 177 T CB 0.951 69.871 68.868 0.087 0.000 1.060 177 T HN 0.452 nan 8.240 nan 0.000 0.531 178 N N -0.002 118.745 118.700 0.079 0.000 2.453 178 N HA -0.077 4.656 4.740 -0.012 0.000 0.183 178 N C 1.780 177.348 175.510 0.097 0.000 1.041 178 N CA 1.115 54.206 53.050 0.070 0.000 0.900 178 N CB -0.230 38.276 38.487 0.030 0.000 0.961 178 N HN 0.704 nan 8.380 nan 0.000 0.443 179 S N -1.374 114.408 115.700 0.137 0.000 2.575 179 S HA 0.204 4.667 4.470 -0.012 0.000 0.215 179 S C 0.439 175.206 174.600 0.278 0.000 0.966 179 S CA -0.231 58.100 58.200 0.217 0.000 0.911 179 S CB -0.058 63.297 63.200 0.257 0.000 0.780 179 S HN 0.091 nan 8.310 nan 0.000 0.514 180 M N 1.569 121.319 119.600 0.250 0.000 2.528 180 M HA 0.686 5.159 4.480 -0.012 0.000 0.321 180 M C -0.981 175.521 176.300 0.338 0.000 1.153 180 M CA -1.037 54.424 55.300 0.267 0.000 0.951 180 M CB 2.059 34.777 32.600 0.197 0.000 1.705 180 M HN 0.334 nan 8.290 nan 0.000 0.451 181 F N -0.613 119.382 119.950 0.075 0.000 2.662 181 F HA 0.829 5.349 4.527 -0.012 0.000 0.312 181 F C -1.744 174.101 175.800 0.075 0.000 1.113 181 F CA -1.576 56.461 58.000 0.061 0.000 0.951 181 F CB 0.810 39.842 39.000 0.054 0.000 1.344 181 F HN 0.522 nan 8.300 nan 0.000 0.462 182 c N 1.687 120.283 118.600 -0.008 0.000 2.411 182 c HA 0.856 5.419 4.570 -0.012 0.000 0.330 182 c C -0.470 173.562 174.090 -0.098 0.000 1.224 182 c CA -0.746 55.532 56.329 -0.085 0.000 1.770 182 c CB 1.149 43.665 42.510 0.010 0.000 2.297 182 c HN 0.673 nan 8.230 nan 0.000 0.507 183 V N 3.489 123.337 119.914 -0.109 0.000 2.445 183 V HA 0.357 4.470 4.120 -0.012 0.000 0.283 183 V C -0.982 175.052 176.094 -0.100 0.000 1.014 183 V CA -0.218 61.967 62.300 -0.192 0.000 0.852 183 V CB 0.404 31.930 31.823 -0.495 0.000 1.021 183 V HN 0.709 nan 8.190 nan 0.000 0.435 184 F N 4.055 124.027 119.950 0.037 0.000 2.404 184 F HA 0.471 4.990 4.527 -0.012 0.000 0.354 184 F C 1.278 177.101 175.800 0.038 0.000 1.122 184 F CA -0.650 57.371 58.000 0.035 0.000 1.080 184 F CB 1.518 40.539 39.000 0.035 0.000 1.131 184 F HN 0.302 nan 8.300 nan 0.000 0.471 185 L N 1.814 123.133 121.223 0.161 0.000 2.191 185 L HA -0.170 4.163 4.340 -0.012 0.000 0.212 185 L C 1.528 178.473 176.870 0.125 0.000 1.103 185 L CA 1.249 56.154 54.840 0.108 0.000 0.769 185 L CB -0.380 41.717 42.059 0.062 0.000 0.908 185 L HN 0.619 nan 8.230 nan 0.000 0.438 186 E N 0.410 120.704 120.200 0.156 0.000 2.418 186 E HA 0.107 4.450 4.350 -0.012 0.000 0.197 186 E C 0.905 177.572 176.600 0.111 0.000 1.026 186 E CA 0.552 57.020 56.400 0.113 0.000 0.862 186 E CB -0.189 29.568 29.700 0.095 0.000 0.799 186 E HN 0.398 nan 8.360 nan 0.000 0.518 187 G N 1.859 110.751 108.800 0.152 0.000 3.399 187 G HA2 -0.260 3.693 3.960 -0.012 0.000 0.685 187 G HA3 -0.260 3.693 3.960 -0.012 0.000 0.685 187 G C -0.866 174.083 174.900 0.083 0.000 0.952 187 G CA -0.342 44.845 45.100 0.146 0.000 0.793 187 G HN 0.138 nan 8.290 nan 0.000 0.492 188 K N 0.624 121.029 120.400 0.008 0.000 7.156 188 K HA -0.057 4.256 4.320 -0.012 0.000 0.723 188 K C -0.462 176.241 176.600 0.171 0.000 2.501 188 K CA 1.475 57.785 56.287 0.038 0.000 1.807 188 K CB -0.195 32.236 32.500 -0.116 0.000 1.947 188 K HN 1.062 nan 8.250 nan 0.000 0.300 189 D N -0.044 120.422 120.400 0.110 0.000 2.710 189 D HA 0.243 4.876 4.640 -0.012 0.000 0.276 189 D C -1.101 175.238 176.300 0.065 0.000 1.267 189 D CA 0.029 54.094 54.000 0.108 0.000 0.772 189 D CB 1.402 42.240 40.800 0.065 0.000 1.299 189 D HN 0.346 nan 8.370 nan 0.000 0.421 190 S N -0.340 115.407 115.700 0.079 0.000 2.632 190 S HA 0.731 5.194 4.470 -0.012 0.000 0.271 190 S C 0.088 174.677 174.600 -0.018 0.000 1.260 190 S CA -0.504 57.725 58.200 0.047 0.000 1.010 190 S CB 1.442 64.706 63.200 0.107 0.000 0.965 190 S HN 0.621 nan 8.310 nan 0.000 0.534 191 c N 0.510 119.105 118.600 -0.007 0.000 3.321 191 c HA 0.569 5.132 4.570 -0.012 0.000 0.363 191 c C -0.902 173.215 174.090 0.044 0.000 1.705 191 c CA -0.511 55.804 56.329 -0.023 0.000 1.298 191 c CB 1.211 43.685 42.510 -0.060 0.000 2.086 191 c HN 1.011 nan 8.230 nan 0.000 0.438 192 Q N 0.792 120.635 119.800 0.071 0.000 2.315 192 Q HA 0.317 4.650 4.340 -0.012 0.000 0.289 192 Q C 0.650 176.818 176.000 0.279 0.000 1.044 192 Q CA 1.222 57.127 55.803 0.170 0.000 0.920 192 Q CB 0.054 28.916 28.738 0.207 0.000 1.214 192 Q HN 0.617 nan 8.270 nan 0.000 0.392 193 R N 1.361 122.001 120.500 0.233 0.000 3.584 193 R HA -0.201 4.132 4.340 -0.012 0.000 0.488 193 R C -0.295 176.153 176.300 0.246 0.000 0.869 193 R CA 1.049 57.295 56.100 0.243 0.000 1.325 193 R CB -0.833 29.684 30.300 0.361 0.000 2.015 193 R HN 0.744 nan 8.270 nan 0.000 0.489 194 D N 0.238 120.748 120.400 0.184 0.000 2.333 194 D HA 0.150 4.783 4.640 -0.012 0.000 0.208 194 D C 0.737 177.101 176.300 0.106 0.000 0.984 194 D CA 0.968 55.057 54.000 0.148 0.000 0.873 194 D CB 0.035 40.895 40.800 0.100 0.000 0.935 194 D HN 0.476 nan 8.370 nan 0.000 0.521 195 A N 0.091 122.966 122.820 0.091 0.000 2.587 195 A HA 0.325 4.638 4.320 -0.012 0.000 0.233 195 A C 1.624 179.198 177.584 -0.015 0.000 1.049 195 A CA 1.110 53.186 52.037 0.065 0.000 0.754 195 A CB -0.128 18.947 19.000 0.125 0.000 0.977 195 A HN 0.397 nan 8.150 nan 0.000 0.509 196 G N 1.300 110.095 108.800 -0.008 0.000 2.205 196 G HA2 -0.017 3.936 3.960 -0.012 0.000 0.261 196 G HA3 -0.017 3.936 3.960 -0.012 0.000 0.261 196 G C 1.006 175.935 174.900 0.050 0.000 0.980 196 G CA 0.680 45.769 45.100 -0.019 0.000 0.632 196 G HN 2.050 nan 8.290 nan 0.000 0.533 197 G N 0.475 109.326 108.800 0.084 0.000 2.562 197 G HA2 0.642 4.595 3.960 -0.012 0.000 0.275 197 G HA3 0.642 4.595 3.960 -0.012 0.000 0.275 197 G C -2.077 172.906 174.900 0.138 0.000 1.196 197 G CA -0.473 44.697 45.100 0.116 0.000 0.908 197 G HN 0.295 nan 8.290 nan 0.000 0.524 198 P HA 0.307 nan 4.420 nan 0.000 0.282 198 P C -0.706 176.652 177.300 0.095 0.000 1.249 198 P CA -0.414 62.773 63.100 0.146 0.000 0.806 198 P CB 1.823 33.666 31.700 0.238 0.000 0.984 199 V N 3.935 123.880 119.914 0.052 0.000 2.334 199 V HA 0.219 4.332 4.120 -0.012 0.000 0.281 199 V C 0.267 176.361 176.094 -0.000 0.000 1.016 199 V CA -0.630 61.652 62.300 -0.030 0.000 0.832 199 V CB 1.681 33.418 31.823 -0.144 0.000 0.999 199 V HN 0.266 nan 8.190 nan 0.000 0.439 200 V N 4.239 124.150 119.914 -0.005 0.000 2.398 200 V HA 0.438 4.551 4.120 -0.012 0.000 0.286 200 V C -0.206 175.879 176.094 -0.015 0.000 1.026 200 V CA -0.343 61.939 62.300 -0.030 0.000 0.868 200 V CB 1.681 33.473 31.823 -0.051 0.000 0.982 200 V HN 0.962 nan 8.190 nan 0.000 0.443 201 c N 3.891 122.477 118.600 -0.024 0.000 2.346 201 c HA 0.418 4.981 4.570 -0.012 0.000 0.326 201 c C 0.656 174.732 174.090 -0.023 0.000 1.224 201 c CA -1.227 55.090 56.329 -0.019 0.000 1.408 201 c CB -0.095 42.400 42.510 -0.025 0.000 2.089 201 c HN 1.092 nan 8.230 nan 0.000 0.456 202 N N 1.865 120.558 118.700 -0.012 0.000 2.705 202 N HA -0.157 4.576 4.740 -0.012 0.000 0.255 202 N C 0.899 176.399 175.510 -0.017 0.000 1.008 202 N CA 0.869 53.913 53.050 -0.011 0.000 0.742 202 N CB -0.870 37.607 38.487 -0.016 0.000 0.906 202 N HN 1.505 nan 8.380 nan 0.000 0.541 203 G N -0.909 107.879 108.800 -0.020 0.000 2.249 203 G HA2 -0.345 3.608 3.960 -0.012 0.000 0.273 203 G HA3 -0.345 3.608 3.960 -0.012 0.000 0.273 203 G C -0.088 174.775 174.900 -0.062 0.000 1.036 203 G CA 1.000 46.078 45.100 -0.037 0.000 0.824 203 G HN 0.623 nan 8.290 nan 0.000 0.504 210 Q N 2.273 122.107 119.800 0.058 0.000 2.373 210 Q HA 0.489 4.822 4.340 -0.012 0.000 0.210 210 Q C 0.597 176.742 176.000 0.242 0.000 0.913 210 Q CA 0.871 56.725 55.803 0.086 0.000 0.911 210 Q CB 1.609 30.358 28.738 0.019 0.000 1.040 210 Q HN 0.767 nan 8.270 nan 0.000 0.521 211 G N -0.253 108.718 108.800 0.284 0.000 2.660 211 G HA2 0.525 4.478 3.960 -0.012 0.000 0.294 211 G HA3 0.525 4.478 3.960 -0.012 0.000 0.294 211 G C -1.470 173.584 174.900 0.257 0.000 1.369 211 G CA -0.373 44.963 45.100 0.394 0.000 0.912 211 G HN -0.077 nan 8.290 nan 0.000 0.479 212 V N 0.860 120.943 119.914 0.282 0.000 2.448 212 V HA 0.346 4.459 4.120 -0.012 0.000 0.295 212 V C 0.410 176.665 176.094 0.268 0.000 1.025 212 V CA -0.799 61.633 62.300 0.219 0.000 0.859 212 V CB 1.586 33.491 31.823 0.137 0.000 0.988 212 V HN 0.638 nan 8.190 nan 0.000 0.431 213 V N 4.013 124.089 119.914 0.269 0.000 2.539 213 V HA 0.055 4.168 4.120 -0.012 0.000 0.300 213 V C 1.064 177.151 176.094 -0.012 0.000 1.019 213 V CA 1.282 63.644 62.300 0.103 0.000 1.160 213 V CB 0.571 32.470 31.823 0.127 0.000 0.901 213 V HN 1.095 nan 8.190 nan 0.000 0.481 214 S N 4.928 120.508 115.700 -0.200 0.000 3.226 214 S HA 0.398 4.861 4.470 -0.012 0.000 0.195 214 S C -0.038 174.609 174.600 0.078 0.000 0.793 214 S CA 0.021 58.251 58.200 0.049 0.000 0.816 214 S CB 0.553 63.813 63.200 0.099 0.000 0.847 214 S HN 0.884 nan 8.310 nan 0.000 0.630 215 W N 0.274 121.397 121.300 -0.296 0.000 3.018 215 W HA 0.690 5.344 4.660 -0.011 0.000 0.382 215 W C -0.446 175.878 176.519 -0.325 0.000 1.161 215 W CA -0.487 56.685 57.345 -0.288 0.000 1.144 215 W CB 0.396 29.693 29.460 -0.272 0.000 1.499 215 W HN 0.686 nan 8.180 nan 0.000 0.596 216 G N -0.498 108.295 108.800 -0.011 0.000 2.368 216 G HA2 0.272 4.225 3.960 -0.012 0.000 0.293 216 G HA3 0.272 4.225 3.960 -0.012 0.000 0.293 216 G C -2.173 172.806 174.900 0.131 0.000 1.467 216 G CA -0.944 44.054 45.100 -0.171 0.000 0.804 216 G HN 0.980 nan 8.290 nan 0.000 0.535 220 c N -0.242 117.931 118.600 -0.712 0.000 3.074 220 c HA 0.707 5.270 4.570 -0.012 0.000 0.224 220 c C -1.381 172.645 174.090 -0.107 0.000 1.988 220 c CA -0.709 55.444 56.329 -0.293 0.000 1.470 220 c CB -1.824 40.569 42.510 -0.196 0.000 2.762 220 c HN 0.528 nan 8.230 nan 0.000 0.502 221 W N 0.076 121.370 121.300 -0.011 0.000 3.418 221 W HA 0.200 4.854 4.660 -0.011 0.000 0.317 221 W C -0.739 175.823 176.519 0.071 0.000 0.947 221 W CA -1.492 55.886 57.345 0.056 0.000 0.953 221 W CB -0.040 29.479 29.460 0.098 0.000 1.349 221 W HN 0.155 nan 8.180 nan 0.000 0.547 222 K N 3.052 123.622 120.400 0.283 0.000 2.448 222 K HA 0.076 4.389 4.320 -0.012 0.000 0.278 222 K C 0.867 177.555 176.600 0.147 0.000 1.009 222 K CA 0.877 57.266 56.287 0.171 0.000 0.995 222 K CB 0.181 32.745 32.500 0.108 0.000 0.917 222 K HN 0.514 nan 8.250 nan 0.000 0.481 223 N N 2.319 121.071 118.700 0.088 0.000 2.753 223 N HA -0.178 4.556 4.740 -0.012 0.000 0.251 223 N C -1.087 174.381 175.510 -0.070 0.000 1.097 223 N CA 0.896 53.953 53.050 0.011 0.000 0.786 223 N CB -0.564 37.919 38.487 -0.008 0.000 1.137 223 N HN 0.649 nan 8.380 nan 0.000 0.566 224 R N -0.095 120.416 120.500 0.019 0.000 2.629 224 R HA 0.276 4.609 4.340 -0.012 0.000 0.277 224 R C -2.413 173.951 176.300 0.106 0.000 1.637 224 R CA -1.141 54.950 56.100 -0.016 0.000 1.663 224 R CB 1.272 31.663 30.300 0.152 0.000 1.228 224 R HN 0.123 nan 8.270 nan 0.000 0.632 225 P HA -0.021 nan 4.420 nan 0.000 0.270 225 P C 0.544 177.876 177.300 0.053 0.000 1.227 225 P CA 0.048 63.204 63.100 0.094 0.000 0.788 225 P CB 0.750 32.491 31.700 0.068 0.000 0.926 226 G N 0.274 109.067 108.800 -0.012 0.000 2.442 226 G HA2 0.376 4.329 3.960 -0.012 0.000 0.249 226 G HA3 0.376 4.329 3.960 -0.012 0.000 0.249 226 G C -0.408 174.193 174.900 -0.499 0.000 1.263 226 G CA -0.402 44.533 45.100 -0.275 0.000 0.846 226 G HN 0.335 nan 8.290 nan 0.000 0.555 227 V N 2.081 121.416 119.914 -0.966 0.000 2.472 227 V HA 0.448 4.561 4.120 -0.012 0.000 0.290 227 V C -0.783 174.708 176.094 -1.006 0.000 1.037 227 V CA -0.513 61.181 62.300 -1.010 0.000 0.908 227 V CB 0.747 31.580 31.823 -1.649 0.000 0.985 227 V HN 0.616 nan 8.190 nan 0.000 0.454 228 Y N 0.736 120.730 120.300 -0.509 0.000 2.499 228 Y HA 0.474 5.017 4.550 -0.011 0.000 0.347 228 Y C 0.689 176.526 175.900 -0.105 0.000 0.987 228 Y CA -0.831 57.045 58.100 -0.373 0.000 1.044 228 Y CB 1.979 40.045 38.460 -0.656 0.000 1.245 228 Y HN 0.533 nan 8.280 nan 0.000 0.461 229 T N 2.692 117.379 114.554 0.222 0.000 2.851 229 T HA 0.097 4.440 4.350 -0.012 0.000 0.298 229 T C -0.070 174.933 174.700 0.505 0.000 0.977 229 T CA -0.574 61.707 62.100 0.303 0.000 1.126 229 T CB 0.227 69.189 68.868 0.156 0.000 0.916 229 T HN 0.373 nan 8.240 nan 0.000 0.529 230 K N 3.704 124.423 120.400 0.531 0.000 2.220 230 K HA 0.218 4.531 4.320 -0.012 0.000 0.283 230 K C 0.921 177.750 176.600 0.382 0.000 1.098 230 K CA -0.323 56.204 56.287 0.400 0.000 0.928 230 K CB 0.055 32.686 32.500 0.218 0.000 1.214 230 K HN 0.367 nan 8.250 nan 0.000 0.442 231 V N 4.629 124.740 119.914 0.328 0.000 2.515 231 V HA -0.249 3.864 4.120 -0.012 0.000 0.250 231 V C 1.664 177.934 176.094 0.294 0.000 1.058 231 V CA 1.399 63.898 62.300 0.331 0.000 1.064 231 V CB -0.838 31.123 31.823 0.230 0.000 0.675 231 V HN 0.794 nan 8.190 nan 0.000 0.461 232 Y N 2.140 122.485 120.300 0.074 0.000 2.193 232 Y HA -0.281 4.262 4.550 -0.012 0.000 0.285 232 Y C 2.311 178.201 175.900 -0.016 0.000 1.166 232 Y CA 1.997 60.102 58.100 0.007 0.000 1.181 232 Y CB -0.319 38.101 38.460 -0.066 0.000 0.976 232 Y HN 0.327 nan 8.280 nan 0.000 0.520 233 N N -0.860 117.819 118.700 -0.035 0.000 2.364 233 N HA -0.178 4.555 4.740 -0.012 0.000 0.183 233 N C 0.340 175.514 175.510 -0.561 0.000 1.022 233 N CA 1.429 54.262 53.050 -0.362 0.000 0.883 233 N CB -0.402 37.780 38.487 -0.508 0.000 0.965 233 N HN 0.522 nan 8.380 nan 0.000 0.438 234 Y N -1.272 119.035 120.300 0.013 0.000 2.584 234 Y HA 0.286 4.830 4.550 -0.010 0.000 0.254 234 Y C 1.679 177.666 175.900 0.145 0.000 1.177 234 Y CA -0.335 57.851 58.100 0.143 0.000 1.216 234 Y CB 0.212 38.810 38.460 0.231 0.000 1.172 234 Y HN -0.210 nan 8.280 nan 0.000 0.529 235 V N 0.273 120.220 119.914 0.055 0.000 2.332 235 V HA -0.297 3.816 4.120 -0.012 0.000 0.248 235 V C 1.731 177.828 176.094 0.006 0.000 1.055 235 V CA 2.320 64.618 62.300 -0.004 0.000 1.038 235 V CB -0.160 31.574 31.823 -0.149 0.000 0.651 235 V HN 0.435 nan 8.190 nan 0.000 0.450 236 D N -1.641 118.760 120.400 0.002 0.000 2.149 236 D HA -0.187 4.446 4.640 -0.012 0.000 0.201 236 D C 1.763 178.108 176.300 0.075 0.000 0.972 236 D CA 1.222 55.228 54.000 0.010 0.000 0.835 236 D CB -0.208 40.589 40.800 -0.005 0.000 0.966 236 D HN 0.670 nan 8.370 nan 0.000 0.476 237 W N 1.956 123.259 121.300 0.005 0.000 2.363 237 W HA -0.099 4.553 4.660 -0.014 0.000 0.296 237 W C 1.994 178.503 176.519 -0.017 0.000 1.212 237 W CA 0.997 58.364 57.345 0.037 0.000 1.260 237 W CB -0.400 29.172 29.460 0.187 0.000 1.131 237 W HN -0.147 nan 8.180 nan 0.000 0.530 238 I N 0.745 121.264 120.570 -0.084 0.000 2.202 238 I HA -0.313 3.850 4.170 -0.012 0.000 0.242 238 I C 2.408 178.278 176.117 -0.411 0.000 1.091 238 I CA 1.592 62.683 61.300 -0.349 0.000 1.368 238 I CB -0.532 37.414 38.000 -0.089 0.000 1.058 238 I HN -0.081 nan 8.210 nan 0.000 0.410 239 K N 0.431 120.683 120.400 -0.247 0.000 2.103 239 K HA -0.138 4.175 4.320 -0.012 0.000 0.204 239 K C 1.635 178.074 176.600 -0.269 0.000 1.052 239 K CA 1.313 57.454 56.287 -0.242 0.000 0.945 239 K CB -0.209 32.206 32.500 -0.142 0.000 0.722 239 K HN 0.258 nan 8.250 nan 0.000 0.443 240 D N 0.502 120.762 120.400 -0.234 0.000 2.117 240 D HA -0.109 4.525 4.640 -0.012 0.000 0.197 240 D C 1.829 177.948 176.300 -0.302 0.000 0.987 240 D CA 1.313 55.189 54.000 -0.206 0.000 0.829 240 D CB -0.461 40.266 40.800 -0.122 0.000 0.961 240 D HN 0.105 nan 8.370 nan 0.000 0.460 241 T N 0.812 115.068 114.554 -0.497 0.000 2.867 241 T HA -0.004 4.339 4.350 -0.012 0.000 0.268 241 T C 2.153 176.476 174.700 -0.629 0.000 1.057 241 T CA 0.371 62.122 62.100 -0.581 0.000 1.136 241 T CB -0.069 68.244 68.868 -0.925 0.000 0.874 241 T HN 0.163 nan 8.240 nan 0.000 0.466 242 I N 1.099 121.188 120.570 -0.802 0.000 2.394 242 I HA -0.114 4.049 4.170 -0.012 0.000 0.251 242 I C 2.794 178.714 176.117 -0.328 0.000 1.136 242 I CA 0.841 61.582 61.300 -0.931 0.000 1.425 242 I CB -0.330 37.085 38.000 -0.975 0.000 1.079 242 I HN 0.199 nan 8.210 nan 0.000 0.425 243 A N 0.637 123.307 122.820 -0.250 0.000 1.897 243 A HA -0.010 4.303 4.320 -0.012 0.000 0.215 243 A C 2.499 180.043 177.584 -0.066 0.000 1.181 243 A CA 1.311 53.279 52.037 -0.115 0.000 0.620 243 A CB -0.638 18.297 19.000 -0.107 0.000 0.821 243 A HN 0.380 nan 8.150 nan 0.000 0.443 244 A N -0.162 122.602 122.820 -0.094 0.000 2.125 244 A HA -0.106 4.207 4.320 -0.012 0.000 0.219 244 A C 1.363 178.957 177.584 0.017 0.000 1.156 244 A CA 1.350 53.362 52.037 -0.043 0.000 0.671 244 A CB -0.377 18.586 19.000 -0.062 0.000 0.794 244 A HN 0.591 nan 8.150 nan 0.000 0.459 245 N N -0.020 118.716 118.700 0.060 0.000 2.351 245 N HA 0.116 4.849 4.740 -0.012 0.000 0.254 245 N C -0.339 175.310 175.510 0.231 0.000 1.241 245 N CA 0.093 53.255 53.050 0.187 0.000 0.883 245 N CB 0.630 39.343 38.487 0.375 0.000 1.202 245 N HN 0.267 nan 8.380 nan 0.000 0.512 246 S N 0.000 115.785 115.700 0.142 0.000 2.498 246 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 246 S CA 0.000 58.277 58.200 0.129 0.000 1.107 246 S CB 0.000 63.239 63.200 0.066 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517