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 3l86_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKDIIVIKIG GVASQQLSGD FLSQIKNWQD AGKQLVIVHG GGFAINKLME DATA SEQUENCE ENQVPVKKIN GLRVTSKDDM VLVSHALLDL VGKNLQEKLR QAGVSCQQLK DATA SEQUENCE SDIKHVVAAD YLDKDTYGYV GDVTHINKRV IEEFLENRQI PILASLGYSK DATA SEQUENCE EGDMLNINAD YLATAVAVAL AADKLILMTN VKGVLENGAV LEKITSHQVQ DATA SEQUENCE EKIDTAVITA GMIPKIESAA KTVAAGVGQV LIGDNLLTGT LITAD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 K N 0.545 120.919 120.400 -0.043 0.000 2.442 2 K HA 0.050 4.369 4.320 -0.002 0.000 0.198 2 K C 0.186 176.752 176.600 -0.056 0.000 1.042 2 K CA 0.955 57.216 56.287 -0.043 0.000 0.958 2 K CB 0.154 32.630 32.500 -0.040 0.000 0.766 2 K HN 1.002 nan 8.250 nan 0.000 0.474 3 D N 0.495 120.849 120.400 -0.077 0.000 2.705 3 D HA -0.178 4.461 4.640 -0.002 0.000 0.240 3 D C -1.277 174.955 176.300 -0.115 0.000 1.137 3 D CA 0.708 54.647 54.000 -0.101 0.000 0.677 3 D CB -0.985 39.773 40.800 -0.070 0.000 1.049 3 D HN 0.201 nan 8.370 nan 0.000 0.427 4 I N 1.194 121.687 120.570 -0.129 0.000 2.512 4 I HA 0.404 4.573 4.170 -0.002 0.000 0.287 4 I C 0.071 176.088 176.117 -0.167 0.000 1.069 4 I CA -0.809 60.416 61.300 -0.124 0.000 1.056 4 I CB 1.652 39.605 38.000 -0.079 0.000 1.229 4 I HN -0.064 nan 8.210 nan 0.000 0.429 5 I N 6.476 126.923 120.570 -0.206 0.000 2.466 5 I HA 0.384 4.553 4.170 -0.002 0.000 0.289 5 I C -0.488 175.555 176.117 -0.124 0.000 1.026 5 I CA -0.961 60.209 61.300 -0.217 0.000 1.078 5 I CB 2.350 40.102 38.000 -0.415 0.000 1.249 5 I HN 0.123 nan 8.210 nan 0.000 0.429 6 V N 7.247 127.115 119.914 -0.077 0.000 2.432 6 V HA 0.377 4.496 4.120 -0.002 0.000 0.275 6 V C 0.034 176.130 176.094 0.004 0.000 1.043 6 V CA -0.294 61.988 62.300 -0.029 0.000 0.925 6 V CB 1.362 33.172 31.823 -0.022 0.000 0.985 6 V HN 0.441 nan 8.190 nan 0.000 0.466 7 I N 5.776 126.373 120.570 0.045 0.000 2.355 7 I HA 0.419 4.588 4.170 -0.002 0.000 0.288 7 I C 0.102 176.282 176.117 0.105 0.000 0.999 7 I CA -0.380 60.982 61.300 0.103 0.000 1.163 7 I CB 1.276 39.379 38.000 0.172 0.000 1.316 7 I HN 0.360 nan 8.210 nan 0.000 0.454 8 K N 7.930 128.385 120.400 0.091 0.000 2.211 8 K HA 0.575 4.894 4.320 -0.002 0.000 0.275 8 K C -1.066 175.589 176.600 0.091 0.000 1.024 8 K CA -0.463 55.872 56.287 0.080 0.000 0.887 8 K CB 1.073 33.604 32.500 0.052 0.000 1.084 8 K HN 0.559 nan 8.250 nan 0.000 0.463 9 I N 3.262 123.890 120.570 0.098 0.000 2.389 9 I HA 0.275 4.444 4.170 -0.002 0.000 0.288 9 I C 0.985 177.131 176.117 0.049 0.000 0.999 9 I CA -0.883 60.453 61.300 0.061 0.000 1.129 9 I CB 1.894 39.916 38.000 0.038 0.000 1.288 9 I HN 0.635 nan 8.210 nan 0.000 0.444 10 G N 3.354 112.160 108.800 0.010 0.000 2.653 10 G HA2 0.325 4.284 3.960 -0.002 0.000 0.265 10 G HA3 0.325 4.284 3.960 -0.002 0.000 0.265 10 G C 0.980 175.879 174.900 -0.003 0.000 1.237 10 G CA 0.095 45.198 45.100 0.005 0.000 0.946 10 G HN 0.780 nan 8.290 nan 0.000 0.522 11 G N -1.096 107.714 108.800 0.015 0.000 2.552 11 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.216 11 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.216 11 G C 1.746 176.630 174.900 -0.027 0.000 1.240 11 G CA 1.476 46.611 45.100 0.057 0.000 0.796 11 G HN 0.497 nan 8.290 nan 0.000 0.568 12 V N 1.821 121.615 119.914 -0.201 0.000 2.287 12 V HA -0.180 3.939 4.120 -0.002 0.000 0.248 12 V C 3.389 179.353 176.094 -0.217 0.000 1.053 12 V CA 2.213 64.284 62.300 -0.382 0.000 1.027 12 V CB -1.038 30.478 31.823 -0.510 0.000 0.646 12 V HN 0.511 nan 8.190 nan 0.000 0.447 13 A N 0.680 123.399 122.820 -0.167 0.000 1.940 13 A HA -0.229 4.090 4.320 -0.002 0.000 0.219 13 A C 2.462 179.930 177.584 -0.194 0.000 1.176 13 A CA 2.307 54.247 52.037 -0.162 0.000 0.631 13 A CB -0.752 18.173 19.000 -0.125 0.000 0.814 13 A HN 0.731 nan 8.150 nan 0.000 0.446 14 S N -1.249 114.356 115.700 -0.158 0.000 2.555 14 S HA -0.057 4.412 4.470 -0.002 0.000 0.230 14 S C 1.336 175.845 174.600 -0.152 0.000 0.978 14 S CA 0.930 59.024 58.200 -0.177 0.000 0.934 14 S CB -0.110 63.003 63.200 -0.144 0.000 0.766 14 S HN 0.572 nan 8.310 nan 0.000 0.533 15 Q N 0.922 120.650 119.800 -0.120 0.000 2.282 15 Q HA 0.150 4.489 4.340 -0.002 0.000 0.206 15 Q C 0.855 176.799 176.000 -0.092 0.000 0.878 15 Q CA 0.252 56.008 55.803 -0.078 0.000 0.944 15 Q CB 0.186 28.914 28.738 -0.016 0.000 1.100 15 Q HN 1.028 nan 8.270 nan 0.000 0.509 16 Q N -0.430 119.291 119.800 -0.132 0.000 2.106 16 Q HA 0.311 4.650 4.340 -0.002 0.000 0.273 16 Q C -0.480 175.430 176.000 -0.150 0.000 0.853 16 Q CA -0.177 55.553 55.803 -0.120 0.000 1.118 16 Q CB 0.014 28.684 28.738 -0.113 0.000 1.240 16 Q HN 0.104 nan 8.270 nan 0.000 0.445 17 L N 2.871 123.976 121.223 -0.197 0.000 2.513 17 L HA 0.128 4.467 4.340 -0.002 0.000 0.272 17 L C 0.762 177.576 176.870 -0.093 0.000 1.187 17 L CA -0.050 54.627 54.840 -0.273 0.000 0.895 17 L CB 0.415 42.264 42.059 -0.350 0.000 1.147 17 L HN 0.382 nan 8.230 nan 0.000 0.483 18 S N 1.922 117.605 115.700 -0.027 0.000 2.645 18 S HA 0.293 4.762 4.470 -0.002 0.000 0.266 18 S C 1.289 175.936 174.600 0.078 0.000 1.258 18 S CA -0.278 57.939 58.200 0.030 0.000 0.990 18 S CB 1.528 64.747 63.200 0.032 0.000 0.967 18 S HN 0.723 nan 8.310 nan 0.000 0.556 19 G N 0.481 109.304 108.800 0.039 0.000 2.440 19 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.218 19 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.218 19 G C 0.899 175.811 174.900 0.021 0.000 1.154 19 G CA 0.915 46.032 45.100 0.028 0.000 0.767 19 G HN 0.758 nan 8.290 nan 0.000 0.552 20 D N -0.044 120.366 120.400 0.018 0.000 2.123 20 D HA -0.124 4.515 4.640 -0.002 0.000 0.196 20 D C 1.945 178.231 176.300 -0.025 0.000 0.992 20 D CA 0.667 54.657 54.000 -0.017 0.000 0.833 20 D CB -0.407 40.386 40.800 -0.012 0.000 0.954 20 D HN 0.338 nan 8.370 nan 0.000 0.455 21 F N 1.317 121.215 119.950 -0.086 0.000 2.051 21 F HA -0.167 4.359 4.527 -0.001 0.000 0.296 21 F C 2.218 177.964 175.800 -0.090 0.000 1.122 21 F CA 1.303 59.251 58.000 -0.086 0.000 1.201 21 F CB -0.377 38.594 39.000 -0.048 0.000 0.978 21 F HN -0.126 nan 8.300 nan 0.000 0.472 22 L N -0.248 121.071 121.223 0.161 0.000 2.013 22 L HA -0.282 4.057 4.340 -0.002 0.000 0.212 22 L C 2.549 179.354 176.870 -0.109 0.000 1.073 22 L CA 1.663 56.528 54.840 0.041 0.000 0.753 22 L CB -1.112 41.014 42.059 0.111 0.000 0.890 22 L HN 0.149 nan 8.230 nan 0.000 0.432 23 S N -0.800 114.837 115.700 -0.106 0.000 2.368 23 S HA -0.265 4.204 4.470 -0.002 0.000 0.225 23 S C 1.881 176.331 174.600 -0.249 0.000 1.030 23 S CA 1.454 59.569 58.200 -0.142 0.000 0.999 23 S CB -0.251 62.881 63.200 -0.114 0.000 0.844 23 S HN 0.366 nan 8.310 nan 0.000 0.459 24 Q N 1.314 120.893 119.800 -0.369 0.000 2.050 24 Q HA -0.062 4.277 4.340 -0.002 0.000 0.202 24 Q C 1.915 177.514 176.000 -0.669 0.000 0.980 24 Q CA 1.419 56.842 55.803 -0.633 0.000 0.840 24 Q CB -0.462 27.819 28.738 -0.763 0.000 0.898 24 Q HN 0.380 nan 8.270 nan 0.000 0.424 25 I N 0.773 121.031 120.570 -0.520 0.000 2.127 25 I HA -0.291 3.878 4.170 -0.002 0.000 0.241 25 I C 2.302 178.362 176.117 -0.093 0.000 1.075 25 I CA 1.779 62.928 61.300 -0.251 0.000 1.334 25 I CB -1.273 36.541 38.000 -0.309 0.000 1.040 25 I HN 0.371 nan 8.210 nan 0.000 0.405 26 K N 0.859 121.192 120.400 -0.112 0.000 2.063 26 K HA -0.214 4.105 4.320 -0.002 0.000 0.208 26 K C 1.874 178.455 176.600 -0.031 0.000 1.048 26 K CA 1.723 57.983 56.287 -0.046 0.000 0.928 26 K CB 0.014 32.486 32.500 -0.047 0.000 0.713 26 K HN 0.299 nan 8.250 nan 0.000 0.442 27 N N 0.100 118.746 118.700 -0.091 0.000 2.142 27 N HA -0.170 4.569 4.740 -0.002 0.000 0.186 27 N C 1.510 177.043 175.510 0.038 0.000 1.023 27 N CA 1.079 54.089 53.050 -0.067 0.000 0.852 27 N CB -0.411 37.986 38.487 -0.150 0.000 0.998 27 N HN 0.325 nan 8.380 nan 0.000 0.424 28 W N 2.172 123.438 121.300 -0.057 0.000 2.335 28 W HA -0.086 4.573 4.660 -0.002 0.000 0.311 28 W C 2.436 178.933 176.519 -0.037 0.000 1.213 28 W CA 0.723 58.038 57.345 -0.049 0.000 1.274 28 W CB -1.106 28.316 29.460 -0.064 0.000 1.148 28 W HN 0.314 nan 8.180 nan 0.000 0.498 29 Q N 0.297 120.209 119.800 0.188 0.000 2.046 29 Q HA -0.181 4.158 4.340 -0.002 0.000 0.200 29 Q C 1.582 177.627 176.000 0.075 0.000 0.975 29 Q CA 1.973 57.840 55.803 0.106 0.000 0.836 29 Q CB -0.279 28.503 28.738 0.074 0.000 0.896 29 Q HN 0.020 nan 8.270 nan 0.000 0.428 30 D N 0.066 120.502 120.400 0.061 0.000 2.263 30 D HA -0.106 4.533 4.640 -0.002 0.000 0.208 30 D C 1.083 177.412 176.300 0.048 0.000 0.971 30 D CA 1.166 55.192 54.000 0.043 0.000 0.867 30 D CB -0.021 40.794 40.800 0.025 0.000 0.929 30 D HN 0.393 nan 8.370 nan 0.000 0.492 31 A N -0.597 122.267 122.820 0.074 0.000 2.275 31 A HA 0.470 4.788 4.320 -0.002 0.000 0.212 31 A C 1.731 179.350 177.584 0.057 0.000 1.201 31 A CA 0.847 52.927 52.037 0.072 0.000 0.843 31 A CB -0.027 19.039 19.000 0.111 0.000 0.873 31 A HN 0.215 nan 8.150 nan 0.000 0.492 32 G N -0.578 108.253 108.800 0.051 0.000 2.175 32 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.244 32 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.244 32 G C 0.282 175.191 174.900 0.014 0.000 0.982 32 G CA 0.389 45.507 45.100 0.030 0.000 0.641 32 G HN 0.660 nan 8.290 nan 0.000 0.527 33 K N 0.798 121.208 120.400 0.017 0.000 2.382 33 K HA 0.400 4.718 4.320 -0.002 0.000 0.275 33 K C 0.554 177.133 176.600 -0.034 0.000 1.009 33 K CA 0.121 56.381 56.287 -0.046 0.000 0.970 33 K CB 0.182 32.609 32.500 -0.121 0.000 0.934 33 K HN 0.420 nan 8.250 nan 0.000 0.479 34 Q N 3.000 122.765 119.800 -0.060 0.000 2.278 34 Q HA 0.337 4.676 4.340 -0.002 0.000 0.257 34 Q C -1.152 174.816 176.000 -0.052 0.000 0.928 34 Q CA -0.782 55.002 55.803 -0.032 0.000 0.932 34 Q CB 1.195 29.918 28.738 -0.025 0.000 1.221 34 Q HN 0.219 nan 8.270 nan 0.000 0.434 35 L N 2.745 123.958 121.223 -0.017 0.000 2.365 35 L HA 0.579 4.918 4.340 -0.002 0.000 0.273 35 L C -0.904 175.967 176.870 0.000 0.000 1.000 35 L CA -0.727 54.103 54.840 -0.017 0.000 0.819 35 L CB 2.242 44.317 42.059 0.028 0.000 1.284 35 L HN 0.401 nan 8.230 nan 0.000 0.418 36 V N 4.630 124.540 119.914 -0.007 0.000 2.588 36 V HA 0.541 4.660 4.120 -0.002 0.000 0.304 36 V C -0.236 175.867 176.094 0.016 0.000 1.042 36 V CA -0.548 61.749 62.300 -0.005 0.000 0.877 36 V CB 2.226 34.038 31.823 -0.018 0.000 0.996 36 V HN 0.509 nan 8.190 nan 0.000 0.425 37 I N 4.631 125.218 120.570 0.028 0.000 2.378 37 I HA 0.545 4.714 4.170 -0.002 0.000 0.291 37 I C -0.606 175.546 176.117 0.058 0.000 0.992 37 I CA -0.675 60.667 61.300 0.070 0.000 1.154 37 I CB 1.975 40.041 38.000 0.111 0.000 1.315 37 I HN 0.284 nan 8.210 nan 0.000 0.448 38 V N 5.673 125.623 119.914 0.061 0.000 2.628 38 V HA 0.514 4.633 4.120 -0.002 0.000 0.306 38 V C -0.801 175.347 176.094 0.091 0.000 1.045 38 V CA -0.603 61.711 62.300 0.023 0.000 0.905 38 V CB 1.848 33.668 31.823 -0.005 0.000 0.997 38 V HN 0.897 nan 8.190 nan 0.000 0.436 39 H N 1.136 120.208 119.070 0.002 0.000 2.961 39 H HA 0.863 5.418 4.556 -0.002 0.000 0.371 39 H C -0.133 175.189 175.328 -0.010 0.000 1.190 39 H CA -0.077 55.970 56.048 -0.002 0.000 1.138 39 H CB 1.778 31.538 29.762 -0.003 0.000 1.816 39 H HN 0.739 nan 8.280 nan 0.000 0.551 40 G N -0.649 108.225 108.800 0.123 0.000 3.019 40 G HA2 0.517 4.476 3.960 -0.002 0.000 0.152 40 G HA3 0.517 4.476 3.960 -0.002 0.000 0.152 40 G C 0.154 175.157 174.900 0.172 0.000 1.320 40 G CA -1.037 44.104 45.100 0.069 0.000 1.013 40 G HN 1.496 nan 8.290 nan 0.000 0.593 41 G N -1.827 107.030 108.800 0.094 0.000 4.706 41 G HA2 0.368 4.327 3.960 -0.002 0.000 0.223 41 G HA3 0.368 4.327 3.960 -0.002 0.000 0.223 41 G C 0.983 175.932 174.900 0.081 0.000 0.812 41 G CA 0.670 45.831 45.100 0.101 0.000 1.222 41 G HN 1.197 nan 8.290 nan 0.000 0.732 42 G N 1.230 110.075 108.800 0.074 0.000 2.529 42 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.219 42 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.219 42 G C 1.534 176.498 174.900 0.107 0.000 1.177 42 G CA 1.739 46.879 45.100 0.066 0.000 0.773 42 G HN 0.742 nan 8.290 nan 0.000 0.573 43 F N 2.560 122.496 119.950 -0.022 0.000 2.091 43 F HA -0.025 4.501 4.527 -0.001 0.000 0.299 43 F C 2.760 178.545 175.800 -0.025 0.000 1.103 43 F CA 1.700 59.687 58.000 -0.023 0.000 1.228 43 F CB -0.460 38.525 39.000 -0.025 0.000 0.984 43 F HN 0.244 nan 8.300 nan 0.000 0.477 44 A N 1.000 123.746 122.820 -0.124 0.000 1.877 44 A HA -0.147 4.172 4.320 -0.002 0.000 0.216 44 A C 2.294 179.784 177.584 -0.157 0.000 1.186 44 A CA 2.050 53.955 52.037 -0.220 0.000 0.620 44 A CB -1.321 17.619 19.000 -0.100 0.000 0.822 44 A HN 0.543 nan 8.150 nan 0.000 0.443 45 I N 0.121 120.645 120.570 -0.077 0.000 2.208 45 I HA -0.290 3.879 4.170 -0.002 0.000 0.245 45 I C 2.180 178.260 176.117 -0.063 0.000 1.097 45 I CA 1.280 62.546 61.300 -0.056 0.000 1.363 45 I CB -0.573 37.411 38.000 -0.026 0.000 1.051 45 I HN 0.287 nan 8.210 nan 0.000 0.413 46 N N 0.766 119.424 118.700 -0.069 0.000 2.043 46 N HA -0.177 4.562 4.740 -0.002 0.000 0.193 46 N C 1.999 177.450 175.510 -0.098 0.000 1.037 46 N CA 1.220 54.232 53.050 -0.064 0.000 0.851 46 N CB -0.479 37.983 38.487 -0.041 0.000 1.027 46 N HN 0.117 nan 8.380 nan 0.000 0.422 47 K N 0.938 121.231 120.400 -0.178 0.000 1.987 47 K HA -0.080 4.239 4.320 -0.002 0.000 0.216 47 K C 2.179 178.711 176.600 -0.113 0.000 1.051 47 K CA 0.884 57.058 56.287 -0.188 0.000 0.942 47 K CB -1.086 31.233 32.500 -0.303 0.000 0.722 47 K HN 0.205 nan 8.250 nan 0.000 0.444 48 L N 1.041 122.203 121.223 -0.101 0.000 2.081 48 L HA -0.157 4.182 4.340 -0.002 0.000 0.212 48 L C 2.369 179.222 176.870 -0.029 0.000 1.080 48 L CA 2.065 56.878 54.840 -0.046 0.000 0.754 48 L CB -0.508 41.538 42.059 -0.022 0.000 0.893 48 L HN 0.354 nan 8.230 nan 0.000 0.433 49 M N -1.046 118.533 119.600 -0.035 0.000 2.159 49 M HA -0.175 4.304 4.480 -0.002 0.000 0.263 49 M C 2.388 178.673 176.300 -0.024 0.000 1.063 49 M CA 2.018 57.304 55.300 -0.023 0.000 1.110 49 M CB -1.378 31.209 32.600 -0.021 0.000 1.374 49 M HN 0.516 nan 8.290 nan 0.000 0.411 50 E N 1.068 121.248 120.200 -0.033 0.000 2.006 50 E HA -0.143 4.206 4.350 -0.002 0.000 0.192 50 E C 2.059 178.643 176.600 -0.026 0.000 0.993 50 E CA 1.849 58.231 56.400 -0.029 0.000 0.808 50 E CB -1.437 28.241 29.700 -0.037 0.000 0.764 50 E HN 0.667 nan 8.360 nan 0.000 0.449 51 E N 1.146 121.328 120.200 -0.031 0.000 2.284 51 E HA -0.215 4.134 4.350 -0.002 0.000 0.200 51 E C 1.592 178.181 176.600 -0.017 0.000 1.008 51 E CA 1.518 57.903 56.400 -0.024 0.000 0.829 51 E CB -0.752 28.932 29.700 -0.026 0.000 0.744 51 E HN 0.614 nan 8.360 nan 0.000 0.491 52 N N -0.990 117.701 118.700 -0.016 0.000 2.234 52 N HA 0.220 4.959 4.740 -0.002 0.000 0.227 52 N C 0.897 176.398 175.510 -0.014 0.000 1.151 52 N CA 0.770 53.812 53.050 -0.014 0.000 0.865 52 N CB 1.296 39.777 38.487 -0.011 0.000 1.066 52 N HN 0.608 nan 8.380 nan 0.000 0.515 53 Q N -0.565 119.226 119.800 -0.015 0.000 2.437 53 Q HA -0.160 4.179 4.340 -0.002 0.000 0.274 53 Q C -0.211 175.782 176.000 -0.011 0.000 1.165 53 Q CA 1.137 56.933 55.803 -0.013 0.000 0.925 53 Q CB -2.707 26.024 28.738 -0.012 0.000 1.327 53 Q HN 0.205 nan 8.270 nan 0.000 0.505 54 V N 0.257 120.164 119.914 -0.012 0.000 2.612 54 V HA 0.705 4.824 4.120 -0.002 0.000 0.301 54 V C -2.083 174.007 176.094 -0.007 0.000 1.046 54 V CA -1.473 60.821 62.300 -0.009 0.000 0.946 54 V CB 1.946 33.763 31.823 -0.010 0.000 1.003 54 V HN 0.533 nan 8.190 nan 0.000 0.459 55 P HA 0.302 nan 4.420 nan 0.000 0.287 55 P C -0.688 176.614 177.300 0.003 0.000 1.294 55 P CA -0.341 62.758 63.100 -0.001 0.000 0.776 55 P CB 0.899 32.599 31.700 0.000 0.000 0.889 56 V N 4.367 124.283 119.914 0.003 0.000 2.439 56 V HA 0.160 4.279 4.120 -0.002 0.000 0.271 56 V C 0.536 176.638 176.094 0.013 0.000 1.040 56 V CA 0.013 62.318 62.300 0.007 0.000 1.002 56 V CB -0.344 31.482 31.823 0.005 0.000 1.000 56 V HN 0.442 nan 8.190 nan 0.000 0.477 57 K N 3.928 124.340 120.400 0.019 0.000 2.426 57 K HA 0.750 5.069 4.320 -0.002 0.000 0.254 57 K C -0.856 175.767 176.600 0.039 0.000 0.936 57 K CA -1.284 55.017 56.287 0.024 0.000 0.801 57 K CB 2.434 34.946 32.500 0.020 0.000 1.139 57 K HN 0.694 nan 8.250 nan 0.000 0.424 58 K N 1.004 121.428 120.400 0.041 0.000 2.328 58 K HA 0.676 4.995 4.320 -0.002 0.000 0.246 58 K C -0.766 175.875 176.600 0.070 0.000 0.955 58 K CA -0.778 55.545 56.287 0.059 0.000 0.817 58 K CB 1.912 34.437 32.500 0.042 0.000 1.208 58 K HN 0.582 nan 8.250 nan 0.000 0.432 59 I N 2.362 123.003 120.570 0.118 0.000 2.534 59 I HA 0.178 4.347 4.170 -0.002 0.000 0.286 59 I C -0.717 175.505 176.117 0.176 0.000 1.094 59 I CA -0.556 60.820 61.300 0.128 0.000 1.055 59 I CB 1.650 39.719 38.000 0.116 0.000 1.225 59 I HN 0.810 nan 8.210 nan 0.000 0.435 60 N N 4.200 122.968 118.700 0.113 0.000 2.754 60 N HA -0.191 4.548 4.740 -0.002 0.000 0.248 60 N C 0.952 176.506 175.510 0.073 0.000 1.093 60 N CA 0.717 53.831 53.050 0.106 0.000 0.699 60 N CB -0.586 37.996 38.487 0.159 0.000 1.016 60 N HN 1.165 nan 8.380 nan 0.000 0.552 61 G N -1.190 107.640 108.800 0.050 0.000 2.175 61 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.265 61 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.265 61 G C 0.019 174.906 174.900 -0.023 0.000 0.979 61 G CA 0.803 45.911 45.100 0.014 0.000 0.663 61 G HN 0.402 nan 8.290 nan 0.000 0.533 62 L N -0.070 121.155 121.223 0.002 0.000 2.322 62 L HA 0.536 4.875 4.340 -0.002 0.000 0.281 62 L C 0.934 177.830 176.870 0.043 0.000 1.014 62 L CA -1.074 53.729 54.840 -0.061 0.000 0.815 62 L CB 1.697 43.631 42.059 -0.209 0.000 1.247 62 L HN 0.157 nan 8.230 nan 0.000 0.421 63 R N 2.051 122.556 120.500 0.007 0.000 2.347 63 R HA 0.295 4.634 4.340 -0.002 0.000 0.304 63 R C -0.835 175.533 176.300 0.112 0.000 1.072 63 R CA -0.521 55.608 56.100 0.049 0.000 0.980 63 R CB 0.944 31.252 30.300 0.013 0.000 0.986 63 R HN 0.421 nan 8.270 nan 0.000 0.448 64 V N 4.869 124.863 119.914 0.135 0.000 2.479 64 V HA 0.072 4.191 4.120 -0.002 0.000 0.281 64 V C 0.034 176.192 176.094 0.108 0.000 1.031 64 V CA 0.537 62.927 62.300 0.150 0.000 1.038 64 V CB 1.221 33.098 31.823 0.090 0.000 0.981 64 V HN 0.813 nan 8.190 nan 0.000 0.478 65 T N 3.935 118.571 114.554 0.137 0.000 2.864 65 T HA 0.355 4.703 4.350 -0.002 0.000 0.299 65 T C 0.090 174.874 174.700 0.139 0.000 1.011 65 T CA -0.497 61.668 62.100 0.109 0.000 0.975 65 T CB 1.241 70.171 68.868 0.103 0.000 0.962 65 T HN 0.843 nan 8.240 nan 0.000 0.448 66 S N 2.360 118.097 115.700 0.063 0.000 2.624 66 S HA 0.324 4.793 4.470 -0.002 0.000 0.263 66 S C 1.578 176.076 174.600 -0.171 0.000 1.287 66 S CA -0.669 57.550 58.200 0.031 0.000 0.990 66 S CB 1.207 64.407 63.200 -0.001 0.000 0.950 66 S HN 0.671 nan 8.310 nan 0.000 0.561 67 K N 0.617 120.771 120.400 -0.409 0.000 2.063 67 K HA -0.171 4.148 4.320 -0.002 0.000 0.208 67 K C 1.215 177.601 176.600 -0.356 0.000 1.048 67 K CA 2.154 57.973 56.287 -0.780 0.000 0.928 67 K CB -0.566 31.507 32.500 -0.712 0.000 0.713 67 K HN 0.645 nan 8.250 nan 0.000 0.442 68 D N 0.978 121.261 120.400 -0.195 0.000 2.144 68 D HA -0.148 4.491 4.640 -0.002 0.000 0.199 68 D C 1.368 177.609 176.300 -0.097 0.000 0.984 68 D CA 1.154 55.083 54.000 -0.118 0.000 0.834 68 D CB -0.367 40.389 40.800 -0.072 0.000 0.955 68 D HN 0.321 nan 8.370 nan 0.000 0.465 69 D N 0.025 120.371 120.400 -0.089 0.000 2.182 69 D HA -0.137 4.502 4.640 -0.002 0.000 0.201 69 D C 2.028 178.293 176.300 -0.059 0.000 0.986 69 D CA 0.542 54.508 54.000 -0.056 0.000 0.847 69 D CB -0.124 40.659 40.800 -0.028 0.000 0.942 69 D HN 0.168 nan 8.370 nan 0.000 0.467 70 M N 0.242 119.781 119.600 -0.103 0.000 2.213 70 M HA -0.099 4.380 4.480 -0.002 0.000 0.263 70 M C 2.277 178.543 176.300 -0.058 0.000 1.062 70 M CA 0.505 55.751 55.300 -0.090 0.000 1.105 70 M CB -0.685 31.825 32.600 -0.150 0.000 1.385 70 M HN -0.071 nan 8.290 nan 0.000 0.417 71 V N 0.778 120.657 119.914 -0.059 0.000 2.287 71 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 71 V C 2.490 178.594 176.094 0.017 0.000 1.053 71 V CA 1.575 63.859 62.300 -0.027 0.000 1.027 71 V CB -0.713 31.086 31.823 -0.039 0.000 0.646 71 V HN 0.407 nan 8.190 nan 0.000 0.447 72 L N -0.719 120.511 121.223 0.012 0.000 2.027 72 L HA -0.133 4.205 4.340 -0.002 0.000 0.206 72 L C 2.480 179.376 176.870 0.044 0.000 1.074 72 L CA 1.091 55.959 54.840 0.047 0.000 0.745 72 L CB -0.784 41.285 42.059 0.016 0.000 0.898 72 L HN 0.180 nan 8.230 nan 0.000 0.433 73 V N 0.145 120.064 119.914 0.008 0.000 2.255 73 V HA -0.295 3.824 4.120 -0.002 0.000 0.247 73 V C 2.751 178.844 176.094 -0.001 0.000 1.051 73 V CA 2.220 64.516 62.300 -0.007 0.000 1.018 73 V CB -0.698 31.112 31.823 -0.022 0.000 0.641 73 V HN 0.649 nan 8.190 nan 0.000 0.445 74 S N -0.299 115.407 115.700 0.010 0.000 2.383 74 S HA -0.279 4.190 4.470 -0.002 0.000 0.227 74 S C 1.981 176.619 174.600 0.064 0.000 1.026 74 S CA 1.635 59.847 58.200 0.020 0.000 0.981 74 S CB -0.693 62.513 63.200 0.010 0.000 0.818 74 S HN 0.764 nan 8.310 nan 0.000 0.472 75 H N 2.558 121.622 119.070 -0.009 0.000 2.321 75 H HA 0.152 4.707 4.556 -0.002 0.000 0.300 75 H C 2.181 177.510 175.328 0.002 0.000 1.087 75 H CA 1.841 57.886 56.048 -0.004 0.000 1.319 75 H CB -0.943 28.812 29.762 -0.013 0.000 1.379 75 H HN 0.443 nan 8.280 nan 0.000 0.501 76 A N 0.728 123.418 122.820 -0.216 0.000 1.902 76 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 76 A C 2.687 180.195 177.584 -0.126 0.000 1.181 76 A CA 1.525 53.406 52.037 -0.261 0.000 0.623 76 A CB -0.898 18.023 19.000 -0.132 0.000 0.818 76 A HN 0.470 nan 8.150 nan 0.000 0.443 77 L N -0.838 120.367 121.223 -0.031 0.000 2.005 77 L HA -0.166 4.173 4.340 -0.002 0.000 0.207 77 L C 2.616 179.558 176.870 0.119 0.000 1.072 77 L CA 1.229 56.114 54.840 0.076 0.000 0.744 77 L CB -0.540 41.545 42.059 0.043 0.000 0.895 77 L HN 0.373 nan 8.230 nan 0.000 0.433 78 L N -0.889 120.368 121.223 0.057 0.000 2.068 78 L HA -0.133 4.206 4.340 -0.002 0.000 0.204 78 L C 2.018 178.903 176.870 0.026 0.000 1.076 78 L CA 1.026 55.907 54.840 0.069 0.000 0.753 78 L CB -0.426 41.676 42.059 0.070 0.000 0.910 78 L HN 0.269 nan 8.230 nan 0.000 0.439 79 D N -0.658 119.726 120.400 -0.027 0.000 2.324 79 D HA 0.006 4.645 4.640 -0.002 0.000 0.212 79 D C 2.009 178.253 176.300 -0.094 0.000 0.984 79 D CA 0.684 54.668 54.000 -0.026 0.000 0.885 79 D CB 0.489 41.330 40.800 0.068 0.000 0.996 79 D HN 0.135 nan 8.370 nan 0.000 0.505 80 L N 0.138 121.247 121.223 -0.189 0.000 2.513 80 L HA 0.092 4.431 4.340 -0.002 0.000 0.222 80 L C 1.915 178.722 176.870 -0.105 0.000 1.096 80 L CA 0.574 55.316 54.840 -0.164 0.000 0.857 80 L CB 0.306 42.217 42.059 -0.246 0.000 1.026 80 L HN -0.128 nan 8.230 nan 0.000 0.469 81 V N -1.892 117.964 119.914 -0.097 0.000 2.948 81 V HA 0.274 4.393 4.120 -0.002 0.000 0.234 81 V C 2.239 178.179 176.094 -0.257 0.000 1.205 81 V CA 0.999 63.214 62.300 -0.143 0.000 1.234 81 V CB -0.503 31.256 31.823 -0.106 0.000 1.020 81 V HN 0.294 nan 8.190 nan 0.000 0.491 82 G N 0.504 109.172 108.800 -0.221 0.000 2.418 82 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.217 82 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.217 82 G C 1.518 176.359 174.900 -0.098 0.000 1.158 82 G CA 1.455 46.426 45.100 -0.215 0.000 0.771 82 G HN 0.430 nan 8.290 nan 0.000 0.545 83 K N 1.010 121.380 120.400 -0.049 0.000 2.057 83 K HA -0.080 4.239 4.320 -0.002 0.000 0.207 83 K C 2.185 178.763 176.600 -0.036 0.000 1.049 83 K CA 1.599 57.872 56.287 -0.023 0.000 0.931 83 K CB -0.547 31.950 32.500 -0.004 0.000 0.714 83 K HN 0.322 nan 8.250 nan 0.000 0.440 84 N N -0.370 118.295 118.700 -0.058 0.000 2.104 84 N HA -0.151 4.588 4.740 -0.002 0.000 0.190 84 N C 1.439 176.913 175.510 -0.060 0.000 1.024 84 N CA 1.355 54.372 53.050 -0.055 0.000 0.853 84 N CB -0.191 38.258 38.487 -0.064 0.000 1.008 84 N HN 0.111 nan 8.380 nan 0.000 0.424 85 L N 1.148 122.311 121.223 -0.100 0.000 1.990 85 L HA -0.203 4.136 4.340 -0.002 0.000 0.213 85 L C 2.608 179.466 176.870 -0.020 0.000 1.072 85 L CA 1.814 56.606 54.840 -0.081 0.000 0.755 85 L CB -1.172 40.805 42.059 -0.137 0.000 0.889 85 L HN 0.408 nan 8.230 nan 0.000 0.432 86 Q N -0.434 119.355 119.800 -0.017 0.000 2.096 86 Q HA -0.259 4.080 4.340 -0.002 0.000 0.204 86 Q C 1.998 178.007 176.000 0.016 0.000 0.982 86 Q CA 2.035 57.844 55.803 0.011 0.000 0.850 86 Q CB -0.039 28.708 28.738 0.014 0.000 0.901 86 Q HN 0.617 nan 8.270 nan 0.000 0.422 87 E N 0.086 120.290 120.200 0.005 0.000 2.047 87 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 87 E C 2.158 178.767 176.600 0.014 0.000 0.987 87 E CA 0.945 57.351 56.400 0.009 0.000 0.799 87 E CB 0.065 29.767 29.700 0.003 0.000 0.752 87 E HN 0.200 nan 8.360 nan 0.000 0.449 88 K N 0.797 121.203 120.400 0.010 0.000 2.063 88 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 88 K C 2.271 178.898 176.600 0.044 0.000 1.048 88 K CA 0.943 57.242 56.287 0.021 0.000 0.928 88 K CB -0.405 32.102 32.500 0.011 0.000 0.713 88 K HN 0.190 nan 8.250 nan 0.000 0.442 89 L N 0.403 121.661 121.223 0.058 0.000 2.005 89 L HA -0.160 4.179 4.340 -0.002 0.000 0.207 89 L C 2.703 179.600 176.870 0.046 0.000 1.072 89 L CA 1.300 56.183 54.840 0.070 0.000 0.744 89 L CB -0.367 41.742 42.059 0.083 0.000 0.895 89 L HN 0.143 nan 8.230 nan 0.000 0.433 90 R N -0.304 120.219 120.500 0.038 0.000 2.091 90 R HA -0.213 4.125 4.340 -0.002 0.000 0.238 90 R C 2.310 178.626 176.300 0.026 0.000 1.136 90 R CA 1.496 57.615 56.100 0.032 0.000 0.959 90 R CB -0.337 29.981 30.300 0.030 0.000 0.856 90 R HN 0.409 nan 8.270 nan 0.000 0.437 91 Q N -0.329 119.485 119.800 0.024 0.000 2.234 91 Q HA -0.085 4.254 4.340 -0.002 0.000 0.206 91 Q C 1.569 177.580 176.000 0.019 0.000 0.980 91 Q CA 1.495 57.310 55.803 0.019 0.000 0.869 91 Q CB 0.104 28.851 28.738 0.016 0.000 0.912 91 Q HN 0.360 nan 8.270 nan 0.000 0.436 92 A N -0.848 121.986 122.820 0.024 0.000 2.307 92 A HA 0.383 4.702 4.320 -0.002 0.000 0.218 92 A C 1.363 178.955 177.584 0.013 0.000 1.228 92 A CA 0.619 52.667 52.037 0.019 0.000 0.857 92 A CB -0.178 18.839 19.000 0.028 0.000 0.897 92 A HN 0.416 nan 8.150 nan 0.000 0.495 93 G N -1.494 107.316 108.800 0.017 0.000 2.176 93 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.253 93 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.253 93 G C 0.205 175.116 174.900 0.019 0.000 0.979 93 G CA 0.107 45.216 45.100 0.015 0.000 0.641 93 G HN 0.764 nan 8.290 nan 0.000 0.530 94 V N 1.493 121.420 119.914 0.023 0.000 2.555 94 V HA 0.537 4.656 4.120 -0.002 0.000 0.286 94 V C 1.120 177.237 176.094 0.038 0.000 1.044 94 V CA 0.520 62.838 62.300 0.030 0.000 1.026 94 V CB 1.609 33.452 31.823 0.033 0.000 0.981 94 V HN 0.689 nan 8.190 nan 0.000 0.480 95 S N 5.339 121.065 115.700 0.043 0.000 2.439 95 S HA 0.535 5.004 4.470 -0.002 0.000 0.282 95 S C -0.313 174.325 174.600 0.063 0.000 1.170 95 S CA -0.380 57.852 58.200 0.052 0.000 1.054 95 S CB -0.216 63.016 63.200 0.053 0.000 0.956 95 S HN 1.136 nan 8.310 nan 0.000 0.490 96 C N 3.006 122.346 119.300 0.066 0.000 3.306 96 C HA 0.889 5.348 4.460 -0.002 0.000 0.335 96 C C -1.405 173.622 174.990 0.062 0.000 1.382 96 C CA -0.891 58.163 59.018 0.060 0.000 1.254 96 C CB 0.847 28.615 27.740 0.046 0.000 1.555 96 C HN 0.803 nan 8.230 nan 0.000 0.463 97 Q N 0.802 120.619 119.800 0.028 0.000 2.281 97 Q HA 0.394 4.732 4.340 -0.002 0.000 0.263 97 Q C -1.138 174.841 176.000 -0.035 0.000 0.989 97 Q CA 0.013 55.837 55.803 0.035 0.000 0.852 97 Q CB 1.730 30.551 28.738 0.139 0.000 1.337 97 Q HN 0.927 nan 8.270 nan 0.000 0.418 98 Q N 3.681 123.484 119.800 0.005 0.000 2.289 98 Q HA 0.268 4.607 4.340 -0.002 0.000 0.273 98 Q C -0.880 175.117 176.000 -0.004 0.000 1.029 98 Q CA -0.345 55.462 55.803 0.006 0.000 0.896 98 Q CB 0.509 29.271 28.738 0.040 0.000 1.182 98 Q HN 0.635 nan 8.270 nan 0.000 0.385 99 L N 5.249 126.445 121.223 -0.046 0.000 2.410 99 L HA 0.105 4.443 4.340 -0.002 0.000 0.273 99 L C 0.760 177.654 176.870 0.039 0.000 1.152 99 L CA 0.872 55.708 54.840 -0.007 0.000 0.855 99 L CB 0.800 42.831 42.059 -0.046 0.000 1.129 99 L HN 0.779 nan 8.230 nan 0.000 0.463 100 K N 0.646 121.084 120.400 0.063 0.000 2.506 100 K HA 0.101 4.420 4.320 -0.002 0.000 0.237 100 K C 1.777 178.414 176.600 0.062 0.000 1.276 100 K CA 0.791 57.119 56.287 0.068 0.000 0.753 100 K CB 0.063 32.603 32.500 0.068 0.000 1.627 100 K HN 0.634 nan 8.250 nan 0.000 0.397 101 S N 1.748 117.480 115.700 0.055 0.000 2.402 101 S HA -0.122 4.347 4.470 -0.002 0.000 0.229 101 S C 1.361 175.949 174.600 -0.020 0.000 1.021 101 S CA 1.416 59.624 58.200 0.014 0.000 0.974 101 S CB -0.366 62.856 63.200 0.038 0.000 0.800 101 S HN 0.125 nan 8.310 nan 0.000 0.484 102 D N 1.839 122.290 120.400 0.085 0.000 2.311 102 D HA 0.026 4.665 4.640 -0.002 0.000 0.212 102 D C 1.665 177.986 176.300 0.034 0.000 0.972 102 D CA 0.588 54.678 54.000 0.152 0.000 0.887 102 D CB -0.411 40.529 40.800 0.233 0.000 0.915 102 D HN 0.497 nan 8.370 nan 0.000 0.497 103 I N 1.359 121.925 120.570 -0.007 0.000 2.151 103 I HA -0.322 3.847 4.170 -0.002 0.000 0.243 103 I C 2.395 178.450 176.117 -0.103 0.000 1.080 103 I CA 1.378 62.688 61.300 0.015 0.000 1.339 103 I CB -0.348 37.740 38.000 0.148 0.000 1.039 103 I HN 0.109 nan 8.210 nan 0.000 0.409 104 K N 0.664 120.760 120.400 -0.507 0.000 2.360 104 K HA -0.174 4.145 4.320 -0.002 0.000 0.201 104 K C 1.280 177.591 176.600 -0.482 0.000 1.046 104 K CA 1.648 57.417 56.287 -0.863 0.000 0.945 104 K CB -0.519 31.102 32.500 -1.466 0.000 0.750 104 K HN 0.480 nan 8.250 nan 0.000 0.464 105 H N -0.504 118.498 119.070 -0.114 0.000 2.539 105 H HA 0.141 4.696 4.556 -0.002 0.000 0.269 105 H C 1.138 176.472 175.328 0.010 0.000 0.980 105 H CA -0.053 55.973 56.048 -0.036 0.000 1.152 105 H CB 0.800 30.553 29.762 -0.015 0.000 1.407 105 H HN -0.021 nan 8.280 nan 0.000 0.564 106 V N -0.483 119.481 119.914 0.082 0.000 2.996 106 V HA 0.065 4.184 4.120 -0.002 0.000 0.235 106 V C 0.322 176.440 176.094 0.041 0.000 1.205 106 V CA 0.293 62.633 62.300 0.068 0.000 1.225 106 V CB 1.017 32.874 31.823 0.057 0.000 0.995 106 V HN -0.015 nan 8.190 nan 0.000 0.484 107 V N 1.911 121.858 119.914 0.054 0.000 2.328 107 V HA 0.774 4.893 4.120 -0.002 0.000 0.278 107 V C 0.092 176.245 176.094 0.098 0.000 1.021 107 V CA -0.603 61.732 62.300 0.058 0.000 0.838 107 V CB 0.781 32.636 31.823 0.054 0.000 0.999 107 V HN 0.327 nan 8.190 nan 0.000 0.447 108 A N 4.344 127.218 122.820 0.091 0.000 2.306 108 A HA 0.967 5.286 4.320 -0.002 0.000 0.314 108 A C 0.165 177.786 177.584 0.061 0.000 1.164 108 A CA 0.082 52.178 52.037 0.099 0.000 0.822 108 A CB 1.207 20.283 19.000 0.126 0.000 1.130 108 A HN 1.341 nan 8.150 nan 0.000 0.496 109 A N 1.307 124.145 122.820 0.029 0.000 2.569 109 A HA 0.807 5.126 4.320 -0.002 0.000 0.290 109 A C -1.296 176.252 177.584 -0.060 0.000 1.136 109 A CA -0.465 51.558 52.037 -0.023 0.000 0.710 109 A CB 1.587 20.546 19.000 -0.068 0.000 1.303 109 A HN 0.772 nan 8.150 nan 0.000 0.413 110 D N -1.469 118.882 120.400 -0.081 0.000 2.559 110 D HA 0.520 5.159 4.640 -0.002 0.000 0.250 110 D C -1.492 174.716 176.300 -0.154 0.000 1.135 110 D CA -0.192 53.753 54.000 -0.093 0.000 0.955 110 D CB 1.084 41.898 40.800 0.022 0.000 1.442 110 D HN 0.341 nan 8.370 nan 0.000 0.471 111 Y N 1.348 121.622 120.300 -0.042 0.000 2.544 111 Y HA 0.040 4.589 4.550 -0.002 0.000 0.330 111 Y C 1.461 177.360 175.900 -0.001 0.000 1.136 111 Y CA -0.274 57.798 58.100 -0.047 0.000 1.417 111 Y CB 0.721 39.132 38.460 -0.081 0.000 1.229 111 Y HN 0.268 nan 8.280 nan 0.000 0.532 112 L N 1.986 123.285 121.223 0.125 0.000 2.046 112 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 112 L C 0.273 177.261 176.870 0.197 0.000 1.077 112 L CA 2.018 56.926 54.840 0.112 0.000 0.747 112 L CB -0.166 41.891 42.059 -0.002 0.000 0.896 112 L HN 0.810 nan 8.230 nan 0.000 0.432 113 D N -2.022 118.542 120.400 0.273 0.000 2.540 113 D HA 0.017 4.656 4.640 -0.002 0.000 0.194 113 D C 0.662 177.080 176.300 0.197 0.000 1.291 113 D CA -0.053 54.088 54.000 0.235 0.000 1.158 113 D CB -0.101 40.867 40.800 0.281 0.000 1.474 113 D HN -0.002 nan 8.370 nan 0.000 0.578 114 K N 0.531 120.991 120.400 0.099 0.000 2.059 114 K HA -0.177 4.141 4.320 -0.002 0.000 0.212 114 K C 0.945 177.554 176.600 0.015 0.000 1.050 114 K CA 1.667 57.965 56.287 0.019 0.000 0.927 114 K CB 0.174 32.562 32.500 -0.186 0.000 0.714 114 K HN 0.330 nan 8.250 nan 0.000 0.447 115 D N -0.580 119.810 120.400 -0.016 0.000 2.144 115 D HA -0.101 4.538 4.640 -0.002 0.000 0.199 115 D C 1.776 178.038 176.300 -0.063 0.000 0.984 115 D CA 1.277 55.258 54.000 -0.033 0.000 0.834 115 D CB -0.149 40.628 40.800 -0.038 0.000 0.955 115 D HN 0.230 nan 8.370 nan 0.000 0.465 116 T N -0.857 113.629 114.554 -0.115 0.000 2.894 116 T HA -0.058 4.291 4.350 -0.002 0.000 0.258 116 T C 1.311 175.802 174.700 -0.347 0.000 1.043 116 T CA 0.784 62.699 62.100 -0.307 0.000 1.141 116 T CB -0.078 68.457 68.868 -0.554 0.000 0.873 116 T HN 0.189 nan 8.240 nan 0.000 0.449 117 Y N 0.361 120.690 120.300 0.049 0.000 2.430 117 Y HA 0.455 5.004 4.550 -0.002 0.000 0.248 117 Y C 1.800 177.757 175.900 0.094 0.000 1.108 117 Y CA -0.175 57.961 58.100 0.060 0.000 1.264 117 Y CB 0.123 38.617 38.460 0.057 0.000 1.172 117 Y HN 0.386 nan 8.280 nan 0.000 0.520 118 G N 0.528 109.467 108.800 0.232 0.000 2.523 118 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.271 118 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.271 118 G C -0.113 174.984 174.900 0.329 0.000 1.146 118 G CA 0.184 45.446 45.100 0.270 0.000 0.961 118 G HN 0.177 nan 8.290 nan 0.000 0.549 119 Y N 1.344 121.757 120.300 0.189 0.000 2.740 119 Y HA 0.463 5.012 4.550 -0.001 0.000 0.356 119 Y C 1.284 177.197 175.900 0.023 0.000 1.101 119 Y CA 0.004 58.197 58.100 0.155 0.000 1.477 119 Y CB -0.041 38.470 38.460 0.085 0.000 1.296 119 Y HN 0.342 nan 8.280 nan 0.000 0.507 120 V N 0.472 120.462 119.914 0.126 0.000 2.432 120 V HA 0.530 4.649 4.120 -0.002 0.000 0.275 120 V C 0.810 176.856 176.094 -0.080 0.000 1.043 120 V CA -0.586 61.712 62.300 -0.004 0.000 0.925 120 V CB 0.919 32.717 31.823 -0.041 0.000 0.985 120 V HN 0.459 nan 8.190 nan 0.000 0.466 121 G N 2.606 111.332 108.800 -0.123 0.000 2.471 121 G HA2 0.552 4.511 3.960 -0.002 0.000 0.332 121 G HA3 0.552 4.511 3.960 -0.002 0.000 0.332 121 G C -1.431 173.446 174.900 -0.038 0.000 1.176 121 G CA -0.340 44.681 45.100 -0.132 0.000 0.949 121 G HN 0.606 nan 8.290 nan 0.000 0.488 122 D N 0.054 120.446 120.400 -0.012 0.000 2.391 122 D HA 0.366 5.005 4.640 -0.002 0.000 0.245 122 D C 0.285 176.593 176.300 0.014 0.000 1.069 122 D CA -0.375 53.652 54.000 0.045 0.000 0.831 122 D CB 1.943 42.758 40.800 0.023 0.000 1.204 122 D HN 0.153 nan 8.370 nan 0.000 0.503 123 V N 3.614 123.543 119.914 0.025 0.000 2.557 123 V HA 0.063 4.182 4.120 -0.002 0.000 0.301 123 V C 1.736 177.839 176.094 0.016 0.000 1.026 123 V CA 1.137 63.445 62.300 0.014 0.000 1.137 123 V CB 0.652 32.481 31.823 0.010 0.000 0.917 123 V HN 0.834 nan 8.190 nan 0.000 0.484 124 T N 0.493 115.070 114.554 0.037 0.000 3.023 124 T HA 0.141 4.490 4.350 -0.002 0.000 0.249 124 T C 0.450 175.231 174.700 0.134 0.000 1.050 124 T CA 0.294 62.431 62.100 0.062 0.000 1.088 124 T CB 0.144 69.045 68.868 0.056 0.000 0.946 124 T HN 0.762 nan 8.240 nan 0.000 0.480 125 H N -0.299 118.776 119.070 0.008 0.000 3.112 125 H HA 0.407 4.962 4.556 -0.002 0.000 0.347 125 H C -1.915 173.423 175.328 0.017 0.000 1.188 125 H CA -0.860 55.194 56.048 0.011 0.000 1.240 125 H CB 1.795 31.566 29.762 0.014 0.000 1.920 125 H HN 0.016 nan 8.280 nan 0.000 0.535 126 I N 4.022 124.267 120.570 -0.542 0.000 2.330 126 I HA 0.048 4.217 4.170 -0.002 0.000 0.289 126 I C 0.537 176.300 176.117 -0.590 0.000 1.001 126 I CA -0.562 60.494 61.300 -0.405 0.000 1.193 126 I CB 0.872 38.738 38.000 -0.223 0.000 1.345 126 I HN 0.472 nan 8.210 nan 0.000 0.461 127 N N 6.504 125.072 118.700 -0.220 0.000 2.421 127 N HA 0.070 4.809 4.740 -0.002 0.000 0.260 127 N C 0.927 176.429 175.510 -0.014 0.000 1.173 127 N CA 0.137 53.170 53.050 -0.029 0.000 0.960 127 N CB 0.671 39.221 38.487 0.104 0.000 1.273 127 N HN 0.447 nan 8.380 nan 0.000 0.497 128 K N 2.698 123.081 120.400 -0.027 0.000 2.097 128 K HA -0.188 4.131 4.320 -0.002 0.000 0.206 128 K C 2.329 178.949 176.600 0.032 0.000 1.049 128 K CA 1.702 57.988 56.287 -0.003 0.000 0.933 128 K CB -0.014 32.482 32.500 -0.006 0.000 0.717 128 K HN 0.518 nan 8.250 nan 0.000 0.442 129 R N 1.108 121.631 120.500 0.038 0.000 2.103 129 R HA -0.104 4.235 4.340 -0.002 0.000 0.242 129 R C 2.294 178.622 176.300 0.045 0.000 1.142 129 R CA 2.068 58.188 56.100 0.035 0.000 0.960 129 R CB -1.719 28.598 30.300 0.028 0.000 0.858 129 R HN 0.239 nan 8.270 nan 0.000 0.439 130 V N -0.211 119.747 119.914 0.073 0.000 2.951 130 V HA 0.056 4.175 4.120 -0.002 0.000 0.255 130 V C 2.172 178.421 176.094 0.259 0.000 1.088 130 V CA 1.381 63.753 62.300 0.121 0.000 1.109 130 V CB -0.237 31.672 31.823 0.142 0.000 0.724 130 V HN 0.581 nan 8.190 nan 0.000 0.471 131 I N 0.243 120.933 120.570 0.199 0.000 2.315 131 I HA -0.172 3.997 4.170 -0.002 0.000 0.248 131 I C 2.529 178.770 176.117 0.206 0.000 1.117 131 I CA 1.809 63.241 61.300 0.220 0.000 1.404 131 I CB -0.292 37.756 38.000 0.080 0.000 1.071 131 I HN 0.351 nan 8.210 nan 0.000 0.419 132 E N 0.306 120.574 120.200 0.113 0.000 2.204 132 E HA -0.184 4.165 4.350 -0.002 0.000 0.195 132 E C 2.180 178.810 176.600 0.051 0.000 0.990 132 E CA 1.169 57.610 56.400 0.069 0.000 0.821 132 E CB 0.067 29.788 29.700 0.034 0.000 0.750 132 E HN 0.361 nan 8.360 nan 0.000 0.477 133 E N -0.113 120.100 120.200 0.021 0.000 2.072 133 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 133 E C 1.659 178.174 176.600 -0.141 0.000 0.985 133 E CA 0.921 57.262 56.400 -0.099 0.000 0.801 133 E CB -0.391 29.179 29.700 -0.217 0.000 0.750 133 E HN 0.373 nan 8.360 nan 0.000 0.452 134 F N 0.589 120.543 119.950 0.007 0.000 2.102 134 F HA -0.039 4.487 4.527 -0.002 0.000 0.298 134 F C 2.310 178.116 175.800 0.009 0.000 1.105 134 F CA 1.218 59.225 58.000 0.011 0.000 1.239 134 F CB -0.507 38.503 39.000 0.017 0.000 0.991 134 F HN 0.086 nan 8.300 nan 0.000 0.474 135 L N -0.034 121.306 121.223 0.195 0.000 2.083 135 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 135 L C 2.784 179.690 176.870 0.060 0.000 1.083 135 L CA 1.590 56.494 54.840 0.108 0.000 0.752 135 L CB -1.513 40.590 42.059 0.073 0.000 0.899 135 L HN 0.287 nan 8.230 nan 0.000 0.433 136 E N 0.225 120.447 120.200 0.037 0.000 2.333 136 E HA -0.242 4.107 4.350 -0.002 0.000 0.198 136 E C 1.656 178.260 176.600 0.007 0.000 1.007 136 E CA 1.465 57.872 56.400 0.011 0.000 0.845 136 E CB -0.804 28.892 29.700 -0.007 0.000 0.766 136 E HN 0.527 nan 8.360 nan 0.000 0.507 137 N N -0.704 118.004 118.700 0.014 0.000 2.270 137 N HA 0.070 4.809 4.740 -0.002 0.000 0.198 137 N C -0.341 175.192 175.510 0.039 0.000 1.117 137 N CA -0.062 52.993 53.050 0.009 0.000 0.845 137 N CB -0.065 38.408 38.487 -0.024 0.000 0.980 137 N HN 0.300 nan 8.380 nan 0.000 0.486 138 R N 0.005 120.534 120.500 0.049 0.000 3.264 138 R HA -0.220 4.119 4.340 -0.002 0.000 0.251 138 R C -0.751 175.595 176.300 0.075 0.000 0.971 138 R CA 0.468 56.600 56.100 0.055 0.000 0.658 138 R CB -1.909 28.414 30.300 0.039 0.000 1.095 138 R HN 0.473 nan 8.270 nan 0.000 0.443 139 Q N 0.419 120.288 119.800 0.114 0.000 2.347 139 Q HA 0.473 4.812 4.340 -0.002 0.000 0.271 139 Q C -0.709 175.374 176.000 0.138 0.000 1.064 139 Q CA -0.898 54.990 55.803 0.141 0.000 0.800 139 Q CB 1.725 30.591 28.738 0.214 0.000 1.304 139 Q HN 0.268 nan 8.270 nan 0.000 0.438 140 I N 5.640 126.259 120.570 0.083 0.000 2.337 140 I HA 0.263 4.432 4.170 -0.002 0.000 0.291 140 I C -2.034 174.058 176.117 -0.042 0.000 1.046 140 I CA -1.917 59.405 61.300 0.037 0.000 1.324 140 I CB 0.979 39.002 38.000 0.040 0.000 1.409 140 I HN 0.322 nan 8.210 nan 0.000 0.494 141 P HA 0.228 nan 4.420 nan 0.000 0.276 141 P C -0.606 176.593 177.300 -0.169 0.000 1.235 141 P CA 0.010 62.893 63.100 -0.361 0.000 0.772 141 P CB 0.914 32.305 31.700 -0.514 0.000 0.871 142 I N 4.136 124.627 120.570 -0.132 0.000 2.312 142 I HA 0.217 4.386 4.170 -0.002 0.000 0.290 142 I C -0.015 176.095 176.117 -0.012 0.000 1.008 142 I CA -0.702 60.591 61.300 -0.011 0.000 1.226 142 I CB 0.910 38.939 38.000 0.049 0.000 1.371 142 I HN 0.080 nan 8.210 nan 0.000 0.468 143 L N 6.627 127.843 121.223 -0.011 0.000 2.298 143 L HA 0.579 4.918 4.340 -0.002 0.000 0.284 143 L C 0.469 177.207 176.870 -0.220 0.000 1.013 143 L CA -0.128 54.667 54.840 -0.075 0.000 0.824 143 L CB 1.438 43.450 42.059 -0.080 0.000 1.221 143 L HN 0.652 nan 8.230 nan 0.000 0.418 144 A N 2.120 124.759 122.820 -0.301 0.000 2.406 144 A HA 0.426 4.745 4.320 -0.002 0.000 0.243 144 A C 0.583 177.971 177.584 -0.326 0.000 1.082 144 A CA -0.051 51.626 52.037 -0.600 0.000 0.786 144 A CB 0.117 18.947 19.000 -0.283 0.000 1.029 144 A HN 0.778 nan 8.150 nan 0.000 0.495 145 S N 0.863 116.380 115.700 -0.305 0.000 3.919 145 S HA 0.533 5.002 4.470 -0.002 0.000 0.245 145 S C -0.415 174.111 174.600 -0.123 0.000 1.344 145 S CA -0.276 57.823 58.200 -0.168 0.000 0.896 145 S CB -1.097 62.019 63.200 -0.140 0.000 1.557 145 S HN 0.479 nan 8.310 nan 0.000 0.468 146 L N 1.613 122.775 121.223 -0.101 0.000 2.445 146 L HA 0.854 5.193 4.340 -0.002 0.000 0.262 146 L C 0.335 177.168 176.870 -0.062 0.000 0.974 146 L CA -0.720 54.060 54.840 -0.100 0.000 0.822 146 L CB 2.456 44.458 42.059 -0.095 0.000 1.339 146 L HN 0.649 nan 8.230 nan 0.000 0.409 147 G N 0.200 108.934 108.800 -0.110 0.000 2.866 147 G HA2 0.704 4.663 3.960 -0.002 0.000 0.289 147 G HA3 0.704 4.663 3.960 -0.002 0.000 0.289 147 G C -2.346 172.474 174.900 -0.134 0.000 1.396 147 G CA -0.378 44.716 45.100 -0.010 0.000 0.848 147 G HN 0.277 nan 8.290 nan 0.000 0.515 148 Y N 0.366 120.634 120.300 -0.053 0.000 2.406 148 Y HA 0.529 5.078 4.550 -0.001 0.000 0.340 148 Y C 0.856 176.723 175.900 -0.055 0.000 0.975 148 Y CA -0.756 57.314 58.100 -0.050 0.000 1.056 148 Y CB 2.329 40.764 38.460 -0.041 0.000 1.210 148 Y HN 0.717 nan 8.280 nan 0.000 0.448 149 S N 2.295 118.021 115.700 0.045 0.000 2.589 149 S HA 0.107 4.576 4.470 -0.002 0.000 0.265 149 S C 1.188 175.837 174.600 0.081 0.000 1.342 149 S CA -0.308 57.899 58.200 0.012 0.000 1.005 149 S CB 0.855 64.038 63.200 -0.028 0.000 0.909 149 S HN 0.846 nan 8.310 nan 0.000 0.555 150 K N 0.510 120.951 120.400 0.068 0.000 2.160 150 K HA -0.182 4.137 4.320 -0.002 0.000 0.206 150 K C 1.076 177.721 176.600 0.075 0.000 1.047 150 K CA 1.925 58.252 56.287 0.067 0.000 0.930 150 K CB -0.440 32.092 32.500 0.055 0.000 0.720 150 K HN 0.661 nan 8.250 nan 0.000 0.450 151 E N 0.052 120.306 120.200 0.091 0.000 2.481 151 E HA 0.075 4.424 4.350 -0.002 0.000 0.195 151 E C 0.920 177.586 176.600 0.109 0.000 1.047 151 E CA 0.702 57.157 56.400 0.093 0.000 0.867 151 E CB 0.507 30.267 29.700 0.100 0.000 0.858 151 E HN 0.624 nan 8.360 nan 0.000 0.513 152 G N 0.670 109.552 108.800 0.137 0.000 2.148 152 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.203 152 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.203 152 G C -0.601 174.451 174.900 0.254 0.000 0.993 152 G CA -0.206 45.007 45.100 0.189 0.000 0.661 152 G HN 0.175 nan 8.290 nan 0.000 0.518 153 D N 0.611 121.118 120.400 0.178 0.000 2.256 153 D HA 0.349 4.988 4.640 -0.002 0.000 0.250 153 D C 0.890 177.157 176.300 -0.054 0.000 1.093 153 D CA -0.164 53.916 54.000 0.134 0.000 0.882 153 D CB 1.067 41.990 40.800 0.204 0.000 1.185 153 D HN 0.302 nan 8.370 nan 0.000 0.437 154 M N 2.781 122.252 119.600 -0.216 0.000 2.238 154 M HA 0.165 4.644 4.480 -0.002 0.000 0.350 154 M C -1.016 175.145 176.300 -0.232 0.000 1.321 154 M CA 0.202 55.171 55.300 -0.551 0.000 1.097 154 M CB 0.275 32.587 32.600 -0.480 0.000 1.713 154 M HN 0.202 nan 8.290 nan 0.000 0.455 155 L N 3.777 124.828 121.223 -0.287 0.000 2.341 155 L HA 0.457 4.796 4.340 -0.002 0.000 0.267 155 L C -0.328 176.461 176.870 -0.135 0.000 1.009 155 L CA -1.171 53.572 54.840 -0.162 0.000 0.819 155 L CB 1.842 43.739 42.059 -0.270 0.000 1.323 155 L HN 0.633 nan 8.230 nan 0.000 0.425 156 N N 2.729 121.386 118.700 -0.072 0.000 2.408 156 N HA 0.322 5.061 4.740 -0.002 0.000 0.257 156 N C -1.128 174.321 175.510 -0.101 0.000 1.064 156 N CA -0.249 52.756 53.050 -0.075 0.000 0.952 156 N CB 0.578 39.043 38.487 -0.036 0.000 1.093 156 N HN 0.360 nan 8.380 nan 0.000 0.490 157 I N 2.754 123.258 120.570 -0.110 0.000 2.378 157 I HA 0.216 4.385 4.170 -0.002 0.000 0.291 157 I C 0.730 176.750 176.117 -0.162 0.000 0.992 157 I CA -0.778 60.453 61.300 -0.115 0.000 1.154 157 I CB 0.825 38.785 38.000 -0.066 0.000 1.315 157 I HN 0.611 nan 8.210 nan 0.000 0.448 158 N N 4.300 122.823 118.700 -0.295 0.000 2.292 158 N HA -0.054 4.685 4.740 -0.002 0.000 0.258 158 N C 0.971 176.366 175.510 -0.192 0.000 1.261 158 N CA 0.465 53.297 53.050 -0.364 0.000 0.845 158 N CB 1.391 39.384 38.487 -0.824 0.000 1.064 158 N HN 0.781 nan 8.380 nan 0.000 0.471 159 A N 4.139 126.886 122.820 -0.120 0.000 1.969 159 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 159 A C 1.600 179.181 177.584 -0.005 0.000 1.169 159 A CA 1.327 53.329 52.037 -0.058 0.000 0.635 159 A CB -0.129 18.845 19.000 -0.043 0.000 0.810 159 A HN 0.842 nan 8.150 nan 0.000 0.445 160 D N -0.929 119.478 120.400 0.012 0.000 2.117 160 D HA -0.162 4.477 4.640 -0.002 0.000 0.197 160 D C 1.620 178.034 176.300 0.189 0.000 0.987 160 D CA 1.300 55.352 54.000 0.088 0.000 0.829 160 D CB -0.385 40.475 40.800 0.102 0.000 0.961 160 D HN 0.519 nan 8.370 nan 0.000 0.460 161 Y N 0.841 121.116 120.300 -0.042 0.000 2.145 161 Y HA -0.127 4.422 4.550 -0.001 0.000 0.286 161 Y C 2.350 178.223 175.900 -0.046 0.000 1.145 161 Y CA 0.061 58.133 58.100 -0.047 0.000 1.148 161 Y CB -1.047 37.378 38.460 -0.060 0.000 0.981 161 Y HN -0.037 nan 8.280 nan 0.000 0.507 162 L N 0.273 121.569 121.223 0.122 0.000 2.017 162 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 162 L C 2.389 179.269 176.870 0.016 0.000 1.073 162 L CA 2.026 56.889 54.840 0.038 0.000 0.745 162 L CB -1.271 40.784 42.059 -0.007 0.000 0.894 162 L HN 0.125 nan 8.230 nan 0.000 0.432 163 A N -1.425 121.409 122.820 0.022 0.000 1.892 163 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 163 A C 2.262 179.849 177.584 0.005 0.000 1.188 163 A CA 2.611 54.656 52.037 0.013 0.000 0.631 163 A CB -1.354 17.661 19.000 0.024 0.000 0.822 163 A HN 0.541 nan 8.150 nan 0.000 0.447 164 T N 0.390 114.950 114.554 0.011 0.000 2.684 164 T HA -0.087 4.262 4.350 -0.002 0.000 0.267 164 T C 2.216 176.900 174.700 -0.026 0.000 1.036 164 T CA 1.896 63.988 62.100 -0.013 0.000 1.148 164 T CB -0.570 68.278 68.868 -0.034 0.000 0.863 164 T HN 0.648 nan 8.240 nan 0.000 0.436 165 A N 0.908 123.713 122.820 -0.024 0.000 1.902 165 A HA -0.044 4.275 4.320 -0.002 0.000 0.217 165 A C 2.618 180.178 177.584 -0.041 0.000 1.181 165 A CA 1.448 53.465 52.037 -0.034 0.000 0.623 165 A CB -1.002 17.982 19.000 -0.028 0.000 0.818 165 A HN 0.361 nan 8.150 nan 0.000 0.443 166 V N -0.168 119.726 119.914 -0.033 0.000 2.307 166 V HA -0.222 3.897 4.120 -0.002 0.000 0.245 166 V C 3.071 179.144 176.094 -0.035 0.000 1.045 166 V CA 1.916 64.194 62.300 -0.037 0.000 1.024 166 V CB -1.335 30.471 31.823 -0.029 0.000 0.651 166 V HN 0.609 nan 8.190 nan 0.000 0.449 167 A N -0.089 122.713 122.820 -0.029 0.000 1.908 167 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 167 A C 2.388 179.952 177.584 -0.034 0.000 1.181 167 A CA 2.271 54.290 52.037 -0.031 0.000 0.627 167 A CB -0.732 18.252 19.000 -0.027 0.000 0.818 167 A HN 0.344 nan 8.150 nan 0.000 0.445 168 V N -0.202 119.692 119.914 -0.034 0.000 2.307 168 V HA -0.217 3.902 4.120 -0.002 0.000 0.245 168 V C 3.067 179.141 176.094 -0.033 0.000 1.045 168 V CA 1.867 64.147 62.300 -0.032 0.000 1.024 168 V CB -1.383 30.420 31.823 -0.033 0.000 0.651 168 V HN 0.618 nan 8.190 nan 0.000 0.449 169 A N -0.018 122.777 122.820 -0.041 0.000 1.917 169 A HA -0.180 4.139 4.320 -0.002 0.000 0.219 169 A C 2.101 179.663 177.584 -0.037 0.000 1.182 169 A CA 1.917 53.925 52.037 -0.048 0.000 0.633 169 A CB -0.610 18.340 19.000 -0.084 0.000 0.819 169 A HN 0.545 nan 8.150 nan 0.000 0.448 170 L N -1.289 119.913 121.223 -0.035 0.000 2.599 170 L HA 0.215 4.554 4.340 -0.002 0.000 0.230 170 L C 1.367 178.221 176.870 -0.028 0.000 1.141 170 L CA 0.226 55.049 54.840 -0.029 0.000 0.877 170 L CB -0.566 41.475 42.059 -0.029 0.000 1.009 170 L HN 0.518 nan 8.230 nan 0.000 0.447 171 A N 0.946 123.749 122.820 -0.028 0.000 2.466 171 A HA -0.138 4.181 4.320 -0.002 0.000 0.295 171 A C 0.858 178.421 177.584 -0.036 0.000 1.465 171 A CA 0.407 52.427 52.037 -0.028 0.000 0.744 171 A CB -1.756 17.230 19.000 -0.023 0.000 1.098 171 A HN 0.466 nan 8.150 nan 0.000 0.402 172 A N 0.108 122.903 122.820 -0.042 0.000 2.466 172 A HA 0.429 4.748 4.320 -0.002 0.000 0.238 172 A C 1.177 178.726 177.584 -0.059 0.000 1.074 172 A CA 0.436 52.440 52.037 -0.055 0.000 0.774 172 A CB 0.166 19.131 19.000 -0.058 0.000 1.015 172 A HN 0.600 nan 8.150 nan 0.000 0.498 173 D N -0.013 120.340 120.400 -0.077 0.000 2.144 173 D HA -0.005 4.634 4.640 -0.002 0.000 0.200 173 D C 0.628 176.884 176.300 -0.073 0.000 0.978 173 D CA 1.674 55.627 54.000 -0.077 0.000 0.833 173 D CB 0.173 40.912 40.800 -0.102 0.000 0.961 173 D HN 0.600 nan 8.370 nan 0.000 0.470 174 K N -0.471 119.878 120.400 -0.086 0.000 2.562 174 K HA 0.349 4.668 4.320 -0.002 0.000 0.267 174 K C -2.126 174.436 176.600 -0.063 0.000 0.938 174 K CA -0.740 55.504 56.287 -0.072 0.000 0.840 174 K CB 1.781 34.227 32.500 -0.089 0.000 1.390 174 K HN -0.095 nan 8.250 nan 0.000 0.428 175 L N 5.084 126.286 121.223 -0.034 0.000 2.341 175 L HA 0.585 4.923 4.340 -0.002 0.000 0.278 175 L C -1.475 175.401 176.870 0.009 0.000 1.005 175 L CA -0.325 54.507 54.840 -0.015 0.000 0.818 175 L CB 1.401 43.454 42.059 -0.010 0.000 1.259 175 L HN 0.622 nan 8.230 nan 0.000 0.418 176 I N 6.272 126.861 120.570 0.032 0.000 2.339 176 I HA 0.301 4.470 4.170 -0.002 0.000 0.290 176 I C -0.689 175.466 176.117 0.064 0.000 0.994 176 I CA -0.449 60.889 61.300 0.063 0.000 1.191 176 I CB 1.386 39.452 38.000 0.111 0.000 1.343 176 I HN 0.482 nan 8.210 nan 0.000 0.458 177 L N 7.240 128.494 121.223 0.052 0.000 2.314 177 L HA 0.448 4.787 4.340 -0.002 0.000 0.275 177 L C -0.058 176.840 176.870 0.047 0.000 1.068 177 L CA 0.001 54.868 54.840 0.046 0.000 0.894 177 L CB 0.554 42.633 42.059 0.033 0.000 1.275 177 L HN 0.610 nan 8.230 nan 0.000 0.432 178 M N 2.599 122.234 119.600 0.058 0.000 2.188 178 M HA 0.362 4.841 4.480 -0.002 0.000 0.357 178 M C 0.047 176.353 176.300 0.010 0.000 1.204 178 M CA 0.356 55.685 55.300 0.048 0.000 1.095 178 M CB 1.453 34.102 32.600 0.082 0.000 1.604 178 M HN 0.581 nan 8.290 nan 0.000 0.464 179 T N 1.179 115.728 114.554 -0.008 0.000 2.598 179 T HA 0.396 4.745 4.350 -0.002 0.000 0.289 179 T C -0.582 174.088 174.700 -0.049 0.000 1.056 179 T CA -0.631 61.452 62.100 -0.028 0.000 1.088 179 T CB 0.889 69.748 68.868 -0.015 0.000 1.519 179 T HN 0.778 nan 8.240 nan 0.000 0.488 180 N N 0.989 119.653 118.700 -0.061 0.000 2.401 180 N HA 0.316 5.055 4.740 -0.002 0.000 0.264 180 N C -0.587 174.889 175.510 -0.057 0.000 1.238 180 N CA -0.276 52.728 53.050 -0.078 0.000 0.889 180 N CB 0.517 38.929 38.487 -0.125 0.000 1.196 180 N HN 0.343 nan 8.380 nan 0.000 0.511 181 V N -0.016 119.877 119.914 -0.036 0.000 3.007 181 V HA 0.363 4.482 4.120 -0.002 0.000 0.311 181 V C 0.350 176.436 176.094 -0.015 0.000 1.120 181 V CA -0.783 61.502 62.300 -0.025 0.000 0.980 181 V CB 2.207 34.019 31.823 -0.019 0.000 1.033 181 V HN 0.058 nan 8.190 nan 0.000 0.429 182 K N 2.969 123.362 120.400 -0.010 0.000 2.486 182 K HA 0.376 4.695 4.320 -0.002 0.000 0.194 182 K C 0.559 177.161 176.600 0.003 0.000 1.033 182 K CA 0.870 57.155 56.287 -0.003 0.000 1.004 182 K CB 0.281 32.779 32.500 -0.003 0.000 0.798 182 K HN 0.934 nan 8.250 nan 0.000 0.495 183 G N -0.235 108.566 108.800 0.003 0.000 2.321 183 G HA2 0.137 4.096 3.960 -0.002 0.000 0.296 183 G HA3 0.137 4.096 3.960 -0.002 0.000 0.296 183 G C -1.595 173.308 174.900 0.005 0.000 1.287 183 G CA -0.977 44.127 45.100 0.007 0.000 0.846 183 G HN -0.153 nan 8.290 nan 0.000 0.508 184 V N 1.144 121.062 119.914 0.007 0.000 2.488 184 V HA 0.435 4.554 4.120 -0.002 0.000 0.277 184 V C 0.401 176.499 176.094 0.006 0.000 1.046 184 V CA -0.183 62.121 62.300 0.007 0.000 0.986 184 V CB 0.685 32.513 31.823 0.008 0.000 0.989 184 V HN 0.523 nan 8.190 nan 0.000 0.475 185 L N 4.892 126.118 121.223 0.005 0.000 2.309 185 L HA 0.706 5.045 4.340 -0.002 0.000 0.282 185 L C -0.030 176.843 176.870 0.005 0.000 1.036 185 L CA -0.246 54.596 54.840 0.004 0.000 0.806 185 L CB 1.437 43.497 42.059 0.002 0.000 1.220 185 L HN 0.678 nan 8.230 nan 0.000 0.429 186 E N 2.486 122.689 120.200 0.006 0.000 2.291 186 E HA 0.214 4.563 4.350 -0.002 0.000 0.276 186 E C -0.750 175.853 176.600 0.006 0.000 0.896 186 E CA -0.557 55.847 56.400 0.006 0.000 0.774 186 E CB 1.187 30.892 29.700 0.008 0.000 1.227 186 E HN 0.696 nan 8.360 nan 0.000 0.413 187 N N 2.948 121.652 118.700 0.005 0.000 2.721 187 N HA -0.271 4.468 4.740 -0.002 0.000 0.249 187 N C 0.407 175.919 175.510 0.004 0.000 1.072 187 N CA 0.718 53.771 53.050 0.005 0.000 0.710 187 N CB -0.768 37.722 38.487 0.005 0.000 0.993 187 N HN 0.895 nan 8.380 nan 0.000 0.547 188 G N -2.202 106.600 108.800 0.003 0.000 2.136 188 G HA2 0.007 3.966 3.960 -0.002 0.000 0.242 188 G HA3 0.007 3.966 3.960 -0.002 0.000 0.242 188 G C 0.008 174.909 174.900 0.002 0.000 0.989 188 G CA 0.274 45.375 45.100 0.002 0.000 0.682 188 G HN 1.074 nan 8.290 nan 0.000 0.522 189 A N -1.425 121.397 122.820 0.003 0.000 2.609 189 A HA 0.849 5.168 4.320 -0.002 0.000 0.291 189 A C -0.184 177.402 177.584 0.004 0.000 1.096 189 A CA -0.073 51.965 52.037 0.003 0.000 0.684 189 A CB 1.483 20.485 19.000 0.003 0.000 1.282 189 A HN 1.312 nan 8.150 nan 0.000 0.412 190 V N 1.640 121.556 119.914 0.004 0.000 2.572 190 V HA 0.159 4.278 4.120 -0.002 0.000 0.291 190 V C 0.216 176.314 176.094 0.006 0.000 1.039 190 V CA 0.113 62.416 62.300 0.005 0.000 1.055 190 V CB 0.728 32.554 31.823 0.005 0.000 0.969 190 V HN 0.626 nan 8.190 nan 0.000 0.482 191 L N 4.283 125.510 121.223 0.007 0.000 2.313 191 L HA 0.293 4.632 4.340 -0.002 0.000 0.282 191 L C 1.628 178.504 176.870 0.009 0.000 1.092 191 L CA 0.130 54.975 54.840 0.008 0.000 0.831 191 L CB 0.891 42.955 42.059 0.009 0.000 1.159 191 L HN 0.970 nan 8.230 nan 0.000 0.442 192 E N 2.990 123.196 120.200 0.010 0.000 2.106 192 E HA -0.066 4.283 4.350 -0.002 0.000 0.192 192 E C 0.556 177.163 176.600 0.012 0.000 0.984 192 E CA 1.171 57.578 56.400 0.011 0.000 0.806 192 E CB 0.114 29.820 29.700 0.011 0.000 0.750 192 E HN 0.437 nan 8.360 nan 0.000 0.458 193 K N -1.631 118.775 120.400 0.011 0.000 2.551 193 K HA 0.761 5.080 4.320 -0.002 0.000 0.269 193 K C -1.162 175.445 176.600 0.011 0.000 0.949 193 K CA -0.053 56.241 56.287 0.011 0.000 0.849 193 K CB 1.856 34.363 32.500 0.012 0.000 1.411 193 K HN 0.618 nan 8.250 nan 0.000 0.432 194 I N 0.580 121.155 120.570 0.008 0.000 2.841 194 I HA 0.568 4.737 4.170 -0.002 0.000 0.298 194 I C -0.585 175.532 176.117 -0.000 0.000 1.304 194 I CA -0.300 61.005 61.300 0.008 0.000 1.019 194 I CB 2.474 40.477 38.000 0.005 0.000 1.282 194 I HN 0.967 nan 8.210 nan 0.000 0.432 195 T N 1.291 115.848 114.554 0.005 0.000 2.944 195 T HA 0.336 4.685 4.350 -0.002 0.000 0.284 195 T C 1.089 175.740 174.700 -0.081 0.000 1.010 195 T CA 0.031 62.119 62.100 -0.019 0.000 1.025 195 T CB 1.595 70.497 68.868 0.058 0.000 1.079 195 T HN 0.699 nan 8.240 nan 0.000 0.516 196 S N 0.276 115.843 115.700 -0.221 0.000 2.399 196 S HA -0.200 4.269 4.470 -0.002 0.000 0.231 196 S C 1.679 176.135 174.600 -0.240 0.000 1.022 196 S CA 0.833 58.876 58.200 -0.261 0.000 0.983 196 S CB -1.002 61.989 63.200 -0.348 0.000 0.803 196 S HN 0.830 nan 8.310 nan 0.000 0.480 197 H N 2.265 121.335 119.070 -0.000 0.000 2.489 197 H HA -0.016 4.539 4.556 -0.002 0.000 0.293 197 H C 1.866 177.195 175.328 0.002 0.000 1.066 197 H CA 1.598 57.646 56.048 0.000 0.000 1.305 197 H CB -0.328 29.434 29.762 -0.000 0.000 1.386 197 H HN 0.719 nan 8.280 nan 0.000 0.551 198 Q N 0.301 120.148 119.800 0.077 0.000 2.408 198 Q HA 0.069 4.408 4.340 -0.002 0.000 0.205 198 Q C 2.280 178.295 176.000 0.025 0.000 0.919 198 Q CA 0.219 56.052 55.803 0.050 0.000 0.932 198 Q CB 0.397 29.160 28.738 0.043 0.000 1.058 198 Q HN 0.150 nan 8.270 nan 0.000 0.517 199 V N 1.267 121.185 119.914 0.008 0.000 2.392 199 V HA -0.289 3.830 4.120 -0.002 0.000 0.249 199 V C 2.254 178.355 176.094 0.011 0.000 1.059 199 V CA 2.108 64.410 62.300 0.004 0.000 1.051 199 V CB -0.442 31.375 31.823 -0.010 0.000 0.658 199 V HN 0.299 nan 8.190 nan 0.000 0.455 200 Q N 0.829 120.638 119.800 0.015 0.000 2.167 200 Q HA -0.144 4.195 4.340 -0.002 0.000 0.202 200 Q C 2.138 178.150 176.000 0.019 0.000 0.970 200 Q CA 2.094 57.908 55.803 0.017 0.000 0.855 200 Q CB -0.391 28.359 28.738 0.020 0.000 0.911 200 Q HN 0.759 nan 8.270 nan 0.000 0.438 201 E N 0.603 120.816 120.200 0.021 0.000 2.427 201 E HA -0.091 4.258 4.350 -0.002 0.000 0.196 201 E C 1.325 177.935 176.600 0.017 0.000 1.028 201 E CA 1.057 57.468 56.400 0.020 0.000 0.864 201 E CB -0.421 29.292 29.700 0.021 0.000 0.813 201 E HN 0.511 nan 8.360 nan 0.000 0.514 202 K N -0.603 119.807 120.400 0.017 0.000 2.356 202 K HA 0.299 4.618 4.320 -0.002 0.000 0.195 202 K C 1.903 178.512 176.600 0.016 0.000 1.037 202 K CA 0.492 56.788 56.287 0.015 0.000 1.014 202 K CB 0.531 33.039 32.500 0.014 0.000 0.815 202 K HN 0.358 nan 8.250 nan 0.000 0.507 203 I N 1.530 122.111 120.570 0.017 0.000 3.030 203 I HA -0.131 4.038 4.170 -0.002 0.000 0.270 203 I C 1.234 177.363 176.117 0.019 0.000 1.211 203 I CA 0.771 62.083 61.300 0.020 0.000 1.479 203 I CB -0.020 37.993 38.000 0.022 0.000 1.105 203 I HN 0.039 nan 8.210 nan 0.000 0.447 204 D N 0.599 121.010 120.400 0.018 0.000 2.149 204 D HA -0.091 4.548 4.640 -0.002 0.000 0.206 204 D C 2.126 178.435 176.300 0.015 0.000 0.967 204 D CA 1.768 55.778 54.000 0.017 0.000 0.848 204 D CB -0.359 40.451 40.800 0.017 0.000 0.998 204 D HN 0.273 nan 8.370 nan 0.000 0.474 205 T N -0.705 113.858 114.554 0.014 0.000 3.155 205 T HA 0.234 4.583 4.350 -0.002 0.000 0.264 205 T C 1.330 176.037 174.700 0.013 0.000 1.160 205 T CA 0.694 62.802 62.100 0.013 0.000 1.075 205 T CB -0.297 68.578 68.868 0.012 0.000 0.921 205 T HN 0.239 nan 8.240 nan 0.000 0.533 206 A N 0.269 123.098 122.820 0.014 0.000 2.774 206 A HA -0.194 4.125 4.320 -0.002 0.000 0.290 206 A C 1.727 179.319 177.584 0.013 0.000 1.484 206 A CA 0.831 52.877 52.037 0.014 0.000 0.863 206 A CB -2.625 16.384 19.000 0.014 0.000 0.989 206 A HN 0.539 nan 8.150 nan 0.000 0.554 207 V N -0.946 118.975 119.914 0.012 0.000 2.282 207 V HA -0.188 3.931 4.120 -0.002 0.000 0.249 207 V C 1.432 177.533 176.094 0.011 0.000 1.057 207 V CA 2.166 64.473 62.300 0.011 0.000 1.032 207 V CB -0.410 31.419 31.823 0.011 0.000 0.645 207 V HN 0.656 nan 8.190 nan 0.000 0.447 208 I N 0.975 121.553 120.570 0.013 0.000 2.321 208 I HA 0.365 4.534 4.170 -0.002 0.000 0.291 208 I C 0.266 176.393 176.117 0.017 0.000 0.998 208 I CA 0.002 61.311 61.300 0.015 0.000 1.227 208 I CB 1.316 39.325 38.000 0.016 0.000 1.368 208 I HN 0.302 nan 8.210 nan 0.000 0.466 209 T N 2.491 117.055 114.554 0.016 0.000 2.831 209 T HA 0.863 5.211 4.350 -0.002 0.000 0.287 209 T C 0.352 175.063 174.700 0.018 0.000 1.070 209 T CA -0.028 62.083 62.100 0.018 0.000 1.010 209 T CB 1.798 70.676 68.868 0.016 0.000 1.264 209 T HN 0.904 nan 8.240 nan 0.000 0.532 210 A N 0.314 123.146 122.820 0.020 0.000 5.684 210 A HA -0.083 4.236 4.320 -0.002 0.000 0.306 210 A C 1.879 179.472 177.584 0.013 0.000 1.885 210 A CA 1.487 53.534 52.037 0.017 0.000 0.721 210 A CB -2.061 16.948 19.000 0.014 0.000 1.295 210 A HN 2.345 nan 8.150 nan 0.000 0.386 211 G N -2.190 106.614 108.800 0.007 0.000 2.501 211 G HA2 0.014 3.973 3.960 -0.002 0.000 0.220 211 G HA3 0.014 3.973 3.960 -0.002 0.000 0.220 211 G C 1.183 176.087 174.900 0.006 0.000 1.114 211 G CA 2.130 47.230 45.100 -0.000 0.000 0.757 211 G HN 1.239 nan 8.290 nan 0.000 0.559 212 M N 0.414 120.021 119.600 0.011 0.000 2.558 212 M HA 0.300 4.779 4.480 -0.002 0.000 0.255 212 M C 2.010 178.324 176.300 0.024 0.000 1.113 212 M CA 0.530 55.839 55.300 0.015 0.000 1.097 212 M CB -0.211 32.396 32.600 0.011 0.000 1.426 212 M HN 0.192 nan 8.290 nan 0.000 0.488 213 I N 1.445 122.032 120.570 0.028 0.000 2.090 213 I HA -0.175 3.994 4.170 -0.002 0.000 0.236 213 I C -0.459 175.697 176.117 0.066 0.000 1.064 213 I CA 1.493 62.818 61.300 0.042 0.000 1.324 213 I CB -2.279 35.747 38.000 0.044 0.000 1.044 213 I HN 0.192 nan 8.210 nan 0.000 0.399 214 P HA -0.199 nan 4.420 nan 0.000 0.218 214 P C 1.521 178.895 177.300 0.122 0.000 1.148 214 P CA 1.644 64.835 63.100 0.151 0.000 0.822 214 P CB -0.141 31.592 31.700 0.055 0.000 0.784 215 K N -0.594 119.844 120.400 0.062 0.000 2.009 215 K HA -0.163 4.156 4.320 -0.002 0.000 0.210 215 K C 2.108 178.733 176.600 0.041 0.000 1.049 215 K CA 1.308 57.623 56.287 0.048 0.000 0.929 215 K CB -0.568 31.948 32.500 0.027 0.000 0.714 215 K HN -0.014 nan 8.250 nan 0.000 0.440 216 I N 1.556 122.146 120.570 0.033 0.000 2.617 216 I HA -0.150 4.019 4.170 -0.002 0.000 0.256 216 I C 1.594 177.720 176.117 0.015 0.000 1.167 216 I CA 1.341 62.652 61.300 0.020 0.000 1.469 216 I CB 0.030 38.039 38.000 0.015 0.000 1.098 216 I HN 0.209 nan 8.210 nan 0.000 0.436 217 E N -0.342 119.875 120.200 0.028 0.000 2.072 217 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 217 E C 2.256 178.850 176.600 -0.011 0.000 0.985 217 E CA 1.504 57.909 56.400 0.009 0.000 0.801 217 E CB -0.134 29.580 29.700 0.023 0.000 0.750 217 E HN 0.411 nan 8.360 nan 0.000 0.452 218 S N 0.884 116.596 115.700 0.021 0.000 2.370 218 S HA -0.210 4.259 4.470 -0.002 0.000 0.226 218 S C 2.151 176.746 174.600 -0.009 0.000 1.033 218 S CA 1.028 59.232 58.200 0.006 0.000 1.011 218 S CB -0.279 62.962 63.200 0.069 0.000 0.852 218 S HN 0.396 nan 8.310 nan 0.000 0.457 219 A N 1.701 124.521 122.820 -0.000 0.000 1.883 219 A HA -0.020 4.299 4.320 -0.002 0.000 0.217 219 A C 2.379 179.945 177.584 -0.031 0.000 1.186 219 A CA 1.947 53.978 52.037 -0.011 0.000 0.624 219 A CB -1.191 17.806 19.000 -0.005 0.000 0.822 219 A HN 0.543 nan 8.150 nan 0.000 0.444 220 A N -0.355 122.443 122.820 -0.038 0.000 1.898 220 A HA -0.150 4.169 4.320 -0.002 0.000 0.216 220 A C 2.123 179.667 177.584 -0.066 0.000 1.181 220 A CA 2.058 54.059 52.037 -0.061 0.000 0.620 220 A CB -0.444 18.521 19.000 -0.060 0.000 0.819 220 A HN 0.587 nan 8.150 nan 0.000 0.442 221 K N -0.761 119.603 120.400 -0.060 0.000 2.097 221 K HA -0.115 4.204 4.320 -0.002 0.000 0.206 221 K C 1.914 178.481 176.600 -0.055 0.000 1.049 221 K CA 1.842 58.090 56.287 -0.064 0.000 0.933 221 K CB -0.308 32.142 32.500 -0.083 0.000 0.717 221 K HN 0.426 nan 8.250 nan 0.000 0.442 222 T N 0.774 115.300 114.554 -0.047 0.000 2.701 222 T HA -0.132 4.217 4.350 -0.002 0.000 0.263 222 T C 1.848 176.525 174.700 -0.040 0.000 1.040 222 T CA 1.719 63.796 62.100 -0.039 0.000 1.147 222 T CB -0.317 68.533 68.868 -0.030 0.000 0.865 222 T HN 0.292 nan 8.240 nan 0.000 0.426 223 V N 0.976 120.863 119.914 -0.045 0.000 2.515 223 V HA 0.073 4.192 4.120 -0.002 0.000 0.250 223 V C 2.620 178.684 176.094 -0.050 0.000 1.058 223 V CA 1.391 63.663 62.300 -0.047 0.000 1.064 223 V CB -1.533 30.258 31.823 -0.053 0.000 0.675 223 V HN 0.421 nan 8.190 nan 0.000 0.461 224 A N 0.494 123.278 122.820 -0.060 0.000 2.070 224 A HA 0.252 4.571 4.320 -0.002 0.000 0.220 224 A C 2.210 179.775 177.584 -0.032 0.000 1.159 224 A CA 1.832 53.838 52.037 -0.052 0.000 0.656 224 A CB -0.672 18.292 19.000 -0.059 0.000 0.800 224 A HN 1.108 nan 8.150 nan 0.000 0.453 225 A N -2.482 120.319 122.820 -0.032 0.000 2.348 225 A HA 0.478 4.797 4.320 -0.002 0.000 0.224 225 A C 1.511 179.082 177.584 -0.021 0.000 1.227 225 A CA 1.014 53.035 52.037 -0.025 0.000 0.885 225 A CB -0.364 18.619 19.000 -0.028 0.000 0.933 225 A HN 1.713 nan 8.150 nan 0.000 0.506 226 G N -1.510 107.277 108.800 -0.022 0.000 2.192 226 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.193 226 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.193 226 G C 0.164 175.050 174.900 -0.023 0.000 0.999 226 G CA -0.094 44.995 45.100 -0.019 0.000 0.659 226 G HN 0.684 nan 8.290 nan 0.000 0.503 227 V N 1.780 121.677 119.914 -0.027 0.000 2.529 227 V HA 0.427 4.546 4.120 -0.002 0.000 0.292 227 V C 2.022 178.099 176.094 -0.029 0.000 1.028 227 V CA 1.170 63.452 62.300 -0.030 0.000 1.074 227 V CB 1.041 32.844 31.823 -0.033 0.000 0.958 227 V HN 0.561 nan 8.190 nan 0.000 0.481 228 G N 4.290 113.072 108.800 -0.029 0.000 2.408 228 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.217 228 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.217 228 G C 0.507 175.395 174.900 -0.021 0.000 1.150 228 G CA 0.371 45.457 45.100 -0.024 0.000 0.776 228 G HN 0.681 nan 8.290 nan 0.000 0.542 229 Q N -0.932 118.854 119.800 -0.024 0.000 2.340 229 Q HA 0.537 4.876 4.340 -0.002 0.000 0.276 229 Q C -1.780 174.210 176.000 -0.016 0.000 1.048 229 Q CA -0.676 55.117 55.803 -0.017 0.000 0.832 229 Q CB 3.351 32.082 28.738 -0.012 0.000 1.373 229 Q HN -0.000 nan 8.270 nan 0.000 0.409 230 V N 2.380 122.288 119.914 -0.010 0.000 2.555 230 V HA 0.487 4.606 4.120 -0.002 0.000 0.302 230 V C -0.941 175.158 176.094 0.009 0.000 1.038 230 V CA -0.792 61.507 62.300 -0.003 0.000 0.887 230 V CB 1.717 33.536 31.823 -0.006 0.000 0.991 230 V HN 0.588 nan 8.190 nan 0.000 0.434 231 L N 6.220 127.455 121.223 0.021 0.000 2.313 231 L HA 0.656 4.995 4.340 -0.002 0.000 0.283 231 L C -0.663 176.227 176.870 0.033 0.000 1.013 231 L CA 0.141 55.000 54.840 0.031 0.000 0.816 231 L CB 1.224 43.311 42.059 0.048 0.000 1.236 231 L HN 0.548 nan 8.230 nan 0.000 0.419 232 I N 5.541 126.127 120.570 0.027 0.000 2.339 232 I HA 0.792 4.961 4.170 -0.002 0.000 0.290 232 I C 0.498 176.629 176.117 0.025 0.000 0.994 232 I CA -0.185 61.130 61.300 0.025 0.000 1.191 232 I CB 1.247 39.258 38.000 0.017 0.000 1.343 232 I HN 0.803 nan 8.210 nan 0.000 0.458 233 G N 4.307 113.123 108.800 0.027 0.000 2.340 233 G HA2 0.127 4.085 3.960 -0.002 0.000 0.299 233 G HA3 0.127 4.085 3.960 -0.002 0.000 0.299 233 G C -0.957 173.955 174.900 0.020 0.000 1.291 233 G CA -0.357 44.756 45.100 0.022 0.000 0.841 233 G HN 0.541 nan 8.290 nan 0.000 0.500 234 D N -1.169 119.239 120.400 0.014 0.000 2.342 234 D HA 0.186 4.825 4.640 -0.002 0.000 0.221 234 D C 0.476 176.788 176.300 0.021 0.000 1.101 234 D CA 0.089 54.090 54.000 0.001 0.000 0.837 234 D CB -0.393 40.397 40.800 -0.018 0.000 0.938 234 D HN 0.643 nan 8.370 nan 0.000 0.508 235 N N -1.670 117.062 118.700 0.054 0.000 3.243 235 N HA 0.255 4.994 4.740 -0.002 0.000 0.280 235 N C -0.035 175.554 175.510 0.132 0.000 1.545 235 N CA -0.945 52.163 53.050 0.096 0.000 0.854 235 N CB 0.622 39.148 38.487 0.066 0.000 1.612 235 N HN -0.154 nan 8.380 nan 0.000 0.577 236 L N -0.508 120.805 121.223 0.151 0.000 2.492 236 L HA 0.267 4.606 4.340 -0.002 0.000 0.223 236 L C 0.913 177.876 176.870 0.156 0.000 1.132 236 L CA 0.578 55.520 54.840 0.170 0.000 0.850 236 L CB -0.346 41.774 42.059 0.101 0.000 0.966 236 L HN 0.550 nan 8.230 nan 0.000 0.454 237 L N -2.193 119.088 121.223 0.096 0.000 2.694 237 L HA 0.198 4.537 4.340 -0.002 0.000 0.228 237 L C 0.839 177.748 176.870 0.064 0.000 1.048 237 L CA 0.146 55.037 54.840 0.085 0.000 0.887 237 L CB 0.386 42.473 42.059 0.047 0.000 1.265 237 L HN 0.161 nan 8.230 nan 0.000 0.492 238 T N -1.736 112.848 114.554 0.050 0.000 2.924 238 T HA 0.829 5.178 4.350 -0.002 0.000 0.291 238 T C -0.071 174.649 174.700 0.034 0.000 1.045 238 T CA -0.148 61.974 62.100 0.036 0.000 1.015 238 T CB 2.766 71.650 68.868 0.025 0.000 1.103 238 T HN 0.303 nan 8.240 nan 0.000 0.496 239 G N 0.787 109.603 108.800 0.027 0.000 2.366 239 G HA2 0.326 4.285 3.960 -0.002 0.000 0.190 239 G HA3 0.326 4.285 3.960 -0.002 0.000 0.190 239 G C -0.943 173.969 174.900 0.019 0.000 1.299 239 G CA -0.394 44.719 45.100 0.022 0.000 1.056 239 G HN 0.929 nan 8.290 nan 0.000 0.468 240 T N 2.170 116.735 114.554 0.018 0.000 2.767 240 T HA 0.593 4.942 4.350 -0.002 0.000 0.288 240 T C -0.091 174.619 174.700 0.016 0.000 0.963 240 T CA -0.369 61.740 62.100 0.015 0.000 1.019 240 T CB 1.132 70.007 68.868 0.012 0.000 0.923 240 T HN 0.403 nan 8.240 nan 0.000 0.468 241 L N 4.420 125.652 121.223 0.014 0.000 2.292 241 L HA 0.523 4.862 4.340 -0.002 0.000 0.284 241 L C 0.016 176.889 176.870 0.005 0.000 1.065 241 L CA -0.230 54.617 54.840 0.012 0.000 0.806 241 L CB 0.862 42.928 42.059 0.013 0.000 1.175 241 L HN 0.645 nan 8.230 nan 0.000 0.431 242 I N 3.124 123.694 120.570 -0.000 0.000 2.406 242 I HA 0.404 4.573 4.170 -0.002 0.000 0.290 242 I C 0.239 176.345 176.117 -0.018 0.000 0.999 242 I CA -0.257 61.036 61.300 -0.011 0.000 1.124 242 I CB 2.162 40.153 38.000 -0.015 0.000 1.289 242 I HN 0.634 nan 8.210 nan 0.000 0.441 243 T N 1.602 116.142 114.554 -0.024 0.000 2.901 243 T HA 0.618 4.967 4.350 -0.002 0.000 0.293 243 T C 0.652 175.320 174.700 -0.053 0.000 1.084 243 T CA -0.336 61.748 62.100 -0.027 0.000 1.008 243 T CB 1.946 70.809 68.868 -0.008 0.000 1.170 243 T HN 0.499 nan 8.240 nan 0.000 0.509 244 A N 0.884 123.673 122.820 -0.052 0.000 1.873 244 A HA 0.197 4.516 4.320 -0.002 0.000 0.215 244 A C 0.733 178.279 177.584 -0.062 0.000 1.186 244 A CA 1.056 53.036 52.037 -0.096 0.000 0.616 244 A CB -0.656 18.318 19.000 -0.042 0.000 0.823 244 A HN 0.915 nan 8.150 nan 0.000 0.442 245 D N 0.000 120.424 120.400 0.039 0.000 6.856 245 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 245 D CA 0.000 54.064 54.000 0.106 0.000 0.868 245 D CB 0.000 40.883 40.800 0.138 0.000 0.688 245 D HN 0.000 nan 8.370 nan 0.000 0.683