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 3tmk_1_D DATA FIRST_RESID 3 DATA SEQUENCE GRGKLILIEG LDRTGKTTQC NILYKKLQPN CKLLKFPERS TRIGGLINEY DATA SEQUENCE LTDDSFQLSD QAIHLLFSAN RWEIVDKIKK DLLEGKNIVM DRYVYSGVAY DATA SEQUENCE SAAKGTNGMD LDWCLQPDVG LLKPDLTLFL STQDVDNNAE KSGFGDERYE DATA SEQUENCE TVKFQEKVKQ TFMKLLDKEI RKGDESITIV DVTNKGIQEV EALIWQIVEP DATA SEQUENCE VLSTHIDHDK FSFF 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.930 174.900 0.049 0.000 0.946 3 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 4 R N -0.788 119.689 120.500 -0.038 0.000 2.710 4 R HA 0.677 5.017 4.340 -0.000 0.000 0.270 4 R C 0.308 176.589 176.300 -0.033 0.000 1.021 4 R CA -0.274 55.829 56.100 0.005 0.000 0.889 4 R CB 0.864 31.100 30.300 -0.106 0.000 1.243 4 R HN 1.164 nan 8.270 nan 0.000 0.464 5 G N 1.063 109.871 108.800 0.013 0.000 2.712 5 G HA2 0.276 4.236 3.960 -0.000 0.000 0.258 5 G HA3 0.276 4.236 3.960 -0.000 0.000 0.258 5 G C -0.761 174.127 174.900 -0.020 0.000 1.241 5 G CA -0.529 44.579 45.100 0.013 0.000 0.923 5 G HN 0.405 nan 8.290 nan 0.000 0.548 6 K N -0.527 119.870 120.400 -0.006 0.000 2.259 6 K HA 0.406 4.726 4.320 -0.000 0.000 0.252 6 K C -1.172 175.430 176.600 0.004 0.000 0.936 6 K CA -1.054 55.220 56.287 -0.022 0.000 0.810 6 K CB 2.346 34.828 32.500 -0.029 0.000 1.143 6 K HN 0.257 nan 8.250 nan 0.000 0.427 7 L N 3.434 124.658 121.223 0.000 0.000 2.255 7 L HA 0.397 4.737 4.340 -0.000 0.000 0.289 7 L C -1.047 175.821 176.870 -0.003 0.000 1.046 7 L CA -0.371 54.468 54.840 -0.001 0.000 0.816 7 L CB 0.235 42.291 42.059 -0.004 0.000 1.197 7 L HN 0.472 nan 8.230 nan 0.000 0.427 8 I N 6.030 126.604 120.570 0.006 0.000 2.362 8 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 8 I C -0.705 175.429 176.117 0.029 0.000 0.994 8 I CA -0.326 60.988 61.300 0.023 0.000 1.158 8 I CB 1.698 39.721 38.000 0.039 0.000 1.315 8 I HN 0.483 nan 8.210 nan 0.000 0.451 9 L N 8.226 129.484 121.223 0.060 0.000 2.329 9 L HA 0.718 5.058 4.340 -0.000 0.000 0.279 9 L C -1.225 175.715 176.870 0.115 0.000 1.014 9 L CA -0.197 54.702 54.840 0.097 0.000 0.814 9 L CB 1.211 43.372 42.059 0.170 0.000 1.257 9 L HN 0.359 nan 8.230 nan 0.000 0.424 10 I N 4.547 125.183 120.570 0.111 0.000 2.406 10 I HA 0.549 4.718 4.170 -0.000 0.000 0.290 10 I C -0.038 176.153 176.117 0.124 0.000 0.999 10 I CA -0.123 61.229 61.300 0.087 0.000 1.124 10 I CB 1.567 39.597 38.000 0.049 0.000 1.289 10 I HN 0.569 nan 8.210 nan 0.000 0.441 11 E N 3.215 123.479 120.200 0.106 0.000 2.339 11 E HA 0.904 5.254 4.350 -0.000 0.000 0.262 11 E C -0.362 176.170 176.600 -0.112 0.000 0.934 11 E CA -0.857 55.634 56.400 0.151 0.000 0.802 11 E CB 2.602 32.489 29.700 0.311 0.000 1.275 11 E HN 0.751 nan 8.360 nan 0.000 0.427 12 G N 0.065 108.787 108.800 -0.129 0.000 2.321 12 G HA2 0.176 4.136 3.960 -0.000 0.000 0.298 12 G HA3 0.176 4.136 3.960 -0.000 0.000 0.298 12 G C -1.047 173.860 174.900 0.012 0.000 1.385 12 G CA -0.923 43.907 45.100 -0.448 0.000 0.856 12 G HN 0.282 nan 8.290 nan 0.000 0.584 13 L N 0.162 121.391 121.223 0.010 0.000 2.464 13 L HA 0.279 4.619 4.340 -0.000 0.000 0.224 13 L C 0.386 177.421 176.870 0.275 0.000 1.219 13 L CA -0.503 54.498 54.840 0.269 0.000 0.831 13 L CB 0.236 42.396 42.059 0.168 0.000 1.284 13 L HN 0.499 nan 8.230 nan 0.000 0.522 14 D N 0.959 121.582 120.400 0.372 0.000 2.345 14 D HA 0.072 4.712 4.640 -0.000 0.000 0.247 14 D C -0.016 176.439 176.300 0.258 0.000 1.108 14 D CA -0.099 54.112 54.000 0.353 0.000 0.894 14 D CB 0.724 41.814 40.800 0.483 0.000 1.203 14 D HN 0.297 nan 8.370 nan 0.000 0.430 15 R N 0.873 121.495 120.500 0.204 0.000 3.201 15 R HA -0.130 4.209 4.340 -0.000 0.000 0.254 15 R C 0.383 176.707 176.300 0.041 0.000 0.978 15 R CA 0.581 56.755 56.100 0.122 0.000 0.661 15 R CB -2.982 27.386 30.300 0.113 0.000 1.170 15 R HN 0.682 nan 8.270 nan 0.000 0.430 16 T N -4.449 110.119 114.554 0.024 0.000 3.393 16 T HA 0.400 4.749 4.350 -0.000 0.000 0.298 16 T C 1.035 175.712 174.700 -0.038 0.000 1.004 16 T CA 0.501 62.579 62.100 -0.037 0.000 0.956 16 T CB 1.086 69.894 68.868 -0.101 0.000 1.182 16 T HN 0.927 nan 8.240 nan 0.000 0.497 17 G N 2.186 110.983 108.800 -0.005 0.000 2.179 17 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.257 17 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.257 17 G C 0.860 175.760 174.900 0.001 0.000 1.010 17 G CA 0.780 45.880 45.100 -0.001 0.000 0.736 17 G HN 0.601 nan 8.290 nan 0.000 0.513 18 K N -0.723 119.681 120.400 0.007 0.000 2.026 18 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 18 K C 2.681 179.295 176.600 0.025 0.000 1.048 18 K CA 1.826 58.121 56.287 0.014 0.000 0.929 18 K CB -0.338 32.181 32.500 0.031 0.000 0.713 18 K HN 0.378 nan 8.250 nan 0.000 0.439 19 T N 0.836 115.408 114.554 0.030 0.000 2.708 19 T HA -0.142 4.207 4.350 -0.000 0.000 0.266 19 T C 1.946 176.660 174.700 0.025 0.000 1.037 19 T CA 1.844 63.959 62.100 0.024 0.000 1.146 19 T CB -0.470 68.413 68.868 0.025 0.000 0.865 19 T HN 0.278 nan 8.240 nan 0.000 0.435 20 T N 2.330 116.899 114.554 0.024 0.000 2.607 20 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 20 T C 2.178 176.894 174.700 0.027 0.000 1.049 20 T CA 1.207 63.321 62.100 0.023 0.000 1.162 20 T CB -0.366 68.511 68.868 0.016 0.000 0.863 20 T HN 0.282 nan 8.240 nan 0.000 0.424 21 Q N 0.141 119.955 119.800 0.024 0.000 2.124 21 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 21 Q C 2.734 178.765 176.000 0.051 0.000 0.977 21 Q CA 0.943 56.765 55.803 0.032 0.000 0.850 21 Q CB -1.140 27.613 28.738 0.025 0.000 0.901 21 Q HN 0.563 nan 8.270 nan 0.000 0.429 22 C N 1.194 120.522 119.300 0.047 0.000 2.440 22 C HA -0.060 4.400 4.460 -0.000 0.000 0.278 22 C C 2.427 177.475 174.990 0.096 0.000 1.295 22 C CA 0.364 59.416 59.018 0.057 0.000 1.738 22 C CB -0.949 26.803 27.740 0.021 0.000 1.987 22 C HN 0.530 nan 8.230 nan 0.000 0.492 23 N N 0.969 119.722 118.700 0.088 0.000 2.142 23 N HA -0.028 4.712 4.740 -0.000 0.000 0.186 23 N C 1.598 177.191 175.510 0.140 0.000 1.023 23 N CA 1.242 54.384 53.050 0.153 0.000 0.852 23 N CB -0.352 38.195 38.487 0.099 0.000 0.998 23 N HN 0.486 nan 8.380 nan 0.000 0.424 24 I N 0.938 121.550 120.570 0.071 0.000 2.127 24 I HA -0.279 3.890 4.170 -0.000 0.000 0.241 24 I C 2.325 178.458 176.117 0.027 0.000 1.075 24 I CA 0.864 62.180 61.300 0.025 0.000 1.334 24 I CB -0.227 37.778 38.000 0.008 0.000 1.040 24 I HN 0.064 nan 8.210 nan 0.000 0.405 25 L N 0.006 121.274 121.223 0.075 0.000 2.079 25 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 25 L C 2.439 179.388 176.870 0.132 0.000 1.081 25 L CA 1.877 56.780 54.840 0.106 0.000 0.752 25 L CB -0.921 41.229 42.059 0.152 0.000 0.896 25 L HN 0.311 nan 8.230 nan 0.000 0.433 26 Y N 0.414 120.722 120.300 0.015 0.000 2.145 26 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 26 Y C 2.433 178.329 175.900 -0.006 0.000 1.145 26 Y CA 2.108 60.214 58.100 0.009 0.000 1.148 26 Y CB -0.366 38.094 38.460 0.000 0.000 0.981 26 Y HN 0.159 nan 8.280 nan 0.000 0.507 27 K N 0.273 120.544 120.400 -0.215 0.000 2.097 27 K HA -0.179 4.140 4.320 -0.000 0.000 0.206 27 K C 2.170 178.633 176.600 -0.228 0.000 1.049 27 K CA 1.749 57.840 56.287 -0.327 0.000 0.933 27 K CB -0.149 32.248 32.500 -0.172 0.000 0.717 27 K HN 0.182 nan 8.250 nan 0.000 0.442 28 K N 0.594 120.901 120.400 -0.156 0.000 2.032 28 K HA -0.069 4.251 4.320 -0.000 0.000 0.209 28 K C 1.676 178.207 176.600 -0.115 0.000 1.048 28 K CA 1.214 57.395 56.287 -0.176 0.000 0.927 28 K CB 0.021 32.373 32.500 -0.247 0.000 0.712 28 K HN 0.065 nan 8.250 nan 0.000 0.441 29 L N 0.855 122.052 121.223 -0.044 0.000 2.478 29 L HA -0.023 4.316 4.340 -0.000 0.000 0.223 29 L C 0.645 177.497 176.870 -0.030 0.000 1.140 29 L CA 0.154 55.006 54.840 0.019 0.000 0.842 29 L CB -0.249 41.874 42.059 0.107 0.000 0.953 29 L HN 0.264 nan 8.230 nan 0.000 0.452 30 Q N 1.031 120.748 119.800 -0.137 0.000 2.432 30 Q HA 0.013 4.352 4.340 -0.000 0.000 0.264 30 Q C -1.105 174.845 176.000 -0.082 0.000 1.035 30 Q CA -0.992 54.722 55.803 -0.149 0.000 0.908 30 Q CB 0.601 29.162 28.738 -0.294 0.000 1.280 30 Q HN 0.013 nan 8.270 nan 0.000 0.455 31 P HA -0.099 nan 4.420 nan 0.000 0.226 31 P C 0.119 177.420 177.300 0.002 0.000 1.161 31 P CA 0.856 63.932 63.100 -0.039 0.000 0.804 31 P CB 0.138 31.826 31.700 -0.021 0.000 0.829 32 N N 0.088 118.799 118.700 0.017 0.000 2.926 32 N HA 0.060 4.800 4.740 -0.000 0.000 0.284 32 N C -1.009 174.543 175.510 0.071 0.000 1.303 32 N CA -0.085 52.991 53.050 0.044 0.000 1.062 32 N CB -0.386 38.125 38.487 0.040 0.000 1.389 32 N HN 0.083 nan 8.380 nan 0.000 0.538 33 C N 0.911 120.273 119.300 0.103 0.000 2.985 33 C HA 0.436 4.896 4.460 -0.000 0.000 0.332 33 C C -1.322 173.844 174.990 0.293 0.000 1.164 33 C CA -0.882 58.239 59.018 0.172 0.000 1.347 33 C CB 1.467 29.320 27.740 0.187 0.000 1.764 33 C HN 0.263 nan 8.230 nan 0.000 0.489 34 K N 3.002 123.516 120.400 0.189 0.000 2.208 34 K HA 0.695 5.015 4.320 -0.000 0.000 0.247 34 K C -1.264 175.247 176.600 -0.149 0.000 0.953 34 K CA -0.601 55.728 56.287 0.069 0.000 0.837 34 K CB 2.101 34.607 32.500 0.011 0.000 1.131 34 K HN 0.624 nan 8.250 nan 0.000 0.431 35 L N 2.846 123.776 121.223 -0.487 0.000 2.341 35 L HA 0.504 4.844 4.340 -0.000 0.000 0.278 35 L C -1.542 175.115 176.870 -0.355 0.000 1.005 35 L CA -0.791 53.701 54.840 -0.580 0.000 0.818 35 L CB 1.342 42.733 42.059 -1.113 0.000 1.259 35 L HN 0.476 nan 8.230 nan 0.000 0.418 36 L N 4.826 125.881 121.223 -0.280 0.000 2.401 36 L HA 0.651 4.991 4.340 -0.000 0.000 0.266 36 L C -1.304 175.366 176.870 -0.335 0.000 0.991 36 L CA -0.385 54.263 54.840 -0.320 0.000 0.818 36 L CB 1.766 43.636 42.059 -0.316 0.000 1.321 36 L HN 0.736 nan 8.230 nan 0.000 0.413 37 K N 3.643 123.796 120.400 -0.412 0.000 2.443 37 K HA 0.605 4.925 4.320 -0.000 0.000 0.252 37 K C -1.938 174.421 176.600 -0.402 0.000 0.933 37 K CA -0.443 55.668 56.287 -0.292 0.000 0.792 37 K CB 1.238 33.650 32.500 -0.147 0.000 1.185 37 K HN 0.441 nan 8.250 nan 0.000 0.425 38 F N 4.144 124.141 119.950 0.078 0.000 2.469 38 F HA 0.426 4.952 4.527 -0.000 0.000 0.332 38 F C -1.861 174.016 175.800 0.128 0.000 1.103 38 F CA -2.402 55.666 58.000 0.114 0.000 0.979 38 F CB 1.475 40.568 39.000 0.154 0.000 1.137 38 F HN 0.402 nan 8.300 nan 0.000 0.463 39 P HA -0.006 nan 4.420 nan 0.000 0.271 39 P C -0.462 176.963 177.300 0.209 0.000 1.216 39 P CA -0.142 63.204 63.100 0.411 0.000 0.776 39 P CB 0.895 32.798 31.700 0.338 0.000 0.881 40 E N 3.455 123.791 120.200 0.227 0.000 1.893 40 E HA 0.041 4.391 4.350 -0.000 0.000 0.269 40 E C 0.816 177.445 176.600 0.048 0.000 1.129 40 E CA -0.164 56.256 56.400 0.034 0.000 0.904 40 E CB 0.110 29.820 29.700 0.017 0.000 1.077 40 E HN 0.290 nan 8.360 nan 0.000 0.407 41 R N 1.012 121.520 120.500 0.014 0.000 2.339 41 R HA -0.059 4.281 4.340 -0.000 0.000 0.199 41 R C 1.923 178.213 176.300 -0.016 0.000 1.018 41 R CA 0.828 56.923 56.100 -0.009 0.000 1.036 41 R CB 0.044 30.333 30.300 -0.018 0.000 0.899 41 R HN 0.287 nan 8.270 nan 0.000 0.473 42 S N 0.037 115.730 115.700 -0.011 0.000 2.496 42 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 42 S C 1.244 175.842 174.600 -0.003 0.000 0.996 42 S CA 0.373 58.567 58.200 -0.011 0.000 0.927 42 S CB -0.193 62.998 63.200 -0.014 0.000 0.774 42 S HN 0.313 nan 8.310 nan 0.000 0.524 43 T N 0.027 114.585 114.554 0.006 0.000 2.816 43 T HA 0.401 4.751 4.350 -0.000 0.000 0.282 43 T C 1.275 175.975 174.700 0.000 0.000 0.993 43 T CA -0.940 61.168 62.100 0.012 0.000 0.994 43 T CB 0.740 69.627 68.868 0.031 0.000 1.025 43 T HN 0.168 nan 8.240 nan 0.000 0.529 44 R N 0.624 121.126 120.500 0.004 0.000 2.075 44 R HA 0.025 4.365 4.340 -0.000 0.000 0.232 44 R C 2.344 178.638 176.300 -0.010 0.000 1.126 44 R CA 1.057 57.157 56.100 -0.001 0.000 0.963 44 R CB -1.143 29.161 30.300 0.007 0.000 0.858 44 R HN 0.693 nan 8.270 nan 0.000 0.435 45 I N 1.151 121.716 120.570 -0.008 0.000 2.226 45 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 45 I C 2.611 178.689 176.117 -0.065 0.000 1.100 45 I CA 1.634 62.917 61.300 -0.029 0.000 1.374 45 I CB -0.772 37.219 38.000 -0.015 0.000 1.057 45 I HN 0.276 nan 8.210 nan 0.000 0.413 46 G N 0.384 109.161 108.800 -0.038 0.000 2.442 46 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 46 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 46 G C 1.708 176.557 174.900 -0.085 0.000 1.141 46 G CA 0.844 45.914 45.100 -0.050 0.000 0.763 46 G HN 0.510 nan 8.290 nan 0.000 0.554 47 G N 0.868 109.627 108.800 -0.068 0.000 2.418 47 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 47 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 47 G C 1.792 176.608 174.900 -0.141 0.000 1.158 47 G CA 0.720 45.771 45.100 -0.082 0.000 0.771 47 G HN 0.429 nan 8.290 nan 0.000 0.545 48 L N -0.050 121.095 121.223 -0.130 0.000 2.046 48 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 48 L C 2.832 179.458 176.870 -0.407 0.000 1.077 48 L CA 0.684 55.406 54.840 -0.196 0.000 0.747 48 L CB -0.422 41.637 42.059 0.001 0.000 0.896 48 L HN 0.168 nan 8.230 nan 0.000 0.432 49 I N 0.243 120.619 120.570 -0.324 0.000 2.208 49 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 49 I C 2.364 178.311 176.117 -0.283 0.000 1.097 49 I CA 1.530 62.585 61.300 -0.408 0.000 1.363 49 I CB -0.384 37.296 38.000 -0.533 0.000 1.051 49 I HN 0.345 nan 8.210 nan 0.000 0.413 50 N N 1.041 119.605 118.700 -0.226 0.000 2.043 50 N HA -0.241 4.499 4.740 -0.000 0.000 0.193 50 N C 1.753 177.124 175.510 -0.233 0.000 1.037 50 N CA 1.778 54.726 53.050 -0.170 0.000 0.851 50 N CB -0.058 38.355 38.487 -0.123 0.000 1.027 50 N HN 0.325 nan 8.380 nan 0.000 0.422 51 E N -1.234 118.754 120.200 -0.354 0.000 2.110 51 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 51 E C 1.680 177.948 176.600 -0.553 0.000 0.988 51 E CA 1.097 57.234 56.400 -0.438 0.000 0.804 51 E CB -0.321 29.053 29.700 -0.543 0.000 0.745 51 E HN 0.551 nan 8.360 nan 0.000 0.458 52 Y N 1.448 121.197 120.300 -0.918 0.000 2.128 52 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 52 Y C 1.942 177.671 175.900 -0.284 0.000 1.154 52 Y CA 1.484 59.251 58.100 -0.556 0.000 1.149 52 Y CB -0.120 38.092 38.460 -0.413 0.000 0.976 52 Y HN -0.066 nan 8.280 nan 0.000 0.505 53 L N -0.529 120.589 121.223 -0.176 0.000 2.217 53 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 53 L C 2.268 178.994 176.870 -0.239 0.000 1.107 53 L CA 1.662 56.364 54.840 -0.230 0.000 0.783 53 L CB -0.595 41.406 42.059 -0.096 0.000 0.919 53 L HN 0.409 nan 8.230 nan 0.000 0.442 54 T N -5.921 108.512 114.554 -0.201 0.000 3.022 54 T HA 0.065 4.415 4.350 -0.000 0.000 0.250 54 T C 0.369 174.987 174.700 -0.137 0.000 1.060 54 T CA -0.229 61.780 62.100 -0.152 0.000 1.013 54 T CB 0.263 69.062 68.868 -0.114 0.000 0.982 54 T HN -0.045 nan 8.240 nan 0.000 0.508 55 D N 0.908 121.217 120.400 -0.151 0.000 2.505 55 D HA 0.315 4.955 4.640 -0.000 0.000 0.250 55 D C -0.248 176.004 176.300 -0.080 0.000 1.164 55 D CA -0.486 53.462 54.000 -0.086 0.000 0.870 55 D CB 1.672 42.454 40.800 -0.030 0.000 1.160 55 D HN -0.130 nan 8.370 nan 0.000 0.549 56 D N 1.158 121.506 120.400 -0.088 0.000 2.378 56 D HA -0.130 4.509 4.640 -0.000 0.000 0.222 56 D C 1.663 177.943 176.300 -0.033 0.000 0.980 56 D CA 0.921 54.867 54.000 -0.090 0.000 0.907 56 D CB 0.405 41.155 40.800 -0.083 0.000 0.899 56 D HN 0.329 nan 8.370 nan 0.000 0.527 57 S N -1.057 114.646 115.700 0.005 0.000 2.496 57 S HA -0.048 4.421 4.470 -0.000 0.000 0.224 57 S C 0.773 175.411 174.600 0.063 0.000 0.996 57 S CA -0.518 57.695 58.200 0.021 0.000 0.927 57 S CB -0.494 62.719 63.200 0.022 0.000 0.774 57 S HN 0.194 nan 8.310 nan 0.000 0.524 58 F N 4.316 124.226 119.950 -0.066 0.000 2.462 58 F HA 0.337 4.864 4.527 -0.000 0.000 0.360 58 F C 0.192 175.983 175.800 -0.015 0.000 1.134 58 F CA -0.637 57.344 58.000 -0.031 0.000 1.148 58 F CB 0.357 39.342 39.000 -0.025 0.000 1.147 58 F HN 0.132 nan 8.300 nan 0.000 0.550 59 Q N 7.017 126.696 119.800 -0.201 0.000 2.296 59 Q HA 0.459 4.799 4.340 -0.000 0.000 0.257 59 Q C -1.285 174.625 176.000 -0.149 0.000 0.942 59 Q CA -0.716 55.024 55.803 -0.105 0.000 0.939 59 Q CB 2.267 30.944 28.738 -0.103 0.000 1.198 59 Q HN 0.665 nan 8.270 nan 0.000 0.429 60 L N 1.552 122.847 121.223 0.119 0.000 2.526 60 L HA 0.266 4.606 4.340 -0.000 0.000 0.263 60 L C -0.407 176.581 176.870 0.198 0.000 0.943 60 L CA -0.266 54.661 54.840 0.145 0.000 0.859 60 L CB 2.235 44.480 42.059 0.311 0.000 1.313 60 L HN 0.681 nan 8.230 nan 0.000 0.406 61 S N 1.846 117.612 115.700 0.109 0.000 2.573 61 S HA 0.126 4.596 4.470 -0.000 0.000 0.277 61 S C 0.657 175.339 174.600 0.137 0.000 1.346 61 S CA -0.022 58.241 58.200 0.105 0.000 1.034 61 S CB 0.586 63.821 63.200 0.058 0.000 0.879 61 S HN 0.679 nan 8.310 nan 0.000 0.528 62 D N 1.961 122.442 120.400 0.135 0.000 2.133 62 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 62 D C 2.014 178.425 176.300 0.185 0.000 0.997 62 D CA 1.877 55.974 54.000 0.161 0.000 0.840 62 D CB -0.369 40.492 40.800 0.101 0.000 0.947 62 D HN 0.730 nan 8.370 nan 0.000 0.452 63 Q N 0.244 120.127 119.800 0.137 0.000 2.119 63 Q HA 0.038 4.377 4.340 -0.000 0.000 0.201 63 Q C 2.113 178.294 176.000 0.302 0.000 0.972 63 Q CA 1.460 57.421 55.803 0.264 0.000 0.847 63 Q CB -0.294 28.537 28.738 0.154 0.000 0.903 63 Q HN 0.281 nan 8.270 nan 0.000 0.433 64 A N 0.385 123.310 122.820 0.175 0.000 1.873 64 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 64 A C 2.040 179.672 177.584 0.080 0.000 1.186 64 A CA 1.287 53.397 52.037 0.122 0.000 0.616 64 A CB -0.645 18.401 19.000 0.077 0.000 0.823 64 A HN 0.369 nan 8.150 nan 0.000 0.442 65 I N -0.525 120.060 120.570 0.025 0.000 2.286 65 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 65 I C 2.129 178.275 176.117 0.048 0.000 1.115 65 I CA 2.053 63.256 61.300 -0.162 0.000 1.392 65 I CB -0.734 36.885 38.000 -0.635 0.000 1.065 65 I HN 0.591 nan 8.210 nan 0.000 0.418 66 H N 0.073 119.243 119.070 0.167 0.000 2.353 66 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 66 H C 2.087 177.523 175.328 0.180 0.000 1.090 66 H CA 2.073 58.283 56.048 0.269 0.000 1.327 66 H CB -0.164 29.776 29.762 0.295 0.000 1.383 66 H HN 0.365 nan 8.280 nan 0.000 0.508 67 L N -0.259 121.031 121.223 0.111 0.000 2.156 67 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 67 L C 2.313 179.163 176.870 -0.034 0.000 1.095 67 L CA 0.605 55.454 54.840 0.015 0.000 0.770 67 L CB -0.252 41.854 42.059 0.079 0.000 0.914 67 L HN 0.352 nan 8.230 nan 0.000 0.439 68 L N -1.556 119.634 121.223 -0.056 0.000 2.056 68 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 68 L C 2.534 179.320 176.870 -0.141 0.000 1.078 68 L CA 1.149 55.920 54.840 -0.115 0.000 0.749 68 L CB -0.490 41.451 42.059 -0.196 0.000 0.901 68 L HN 0.115 nan 8.230 nan 0.000 0.433 69 F N -0.021 119.837 119.950 -0.153 0.000 2.126 69 F HA -0.281 4.246 4.527 -0.000 0.000 0.299 69 F C 3.020 178.672 175.800 -0.245 0.000 1.096 69 F CA 1.846 59.736 58.000 -0.183 0.000 1.255 69 F CB -0.694 38.172 39.000 -0.223 0.000 0.997 69 F HN 0.039 nan 8.300 nan 0.000 0.479 70 S N -0.390 115.260 115.700 -0.083 0.000 2.371 70 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 70 S C 2.316 176.922 174.600 0.011 0.000 1.029 70 S CA 0.972 59.086 58.200 -0.143 0.000 0.978 70 S CB -0.555 62.566 63.200 -0.130 0.000 0.833 70 S HN 0.276 nan 8.310 nan 0.000 0.466 71 A N 2.114 124.976 122.820 0.070 0.000 1.908 71 A HA -0.163 4.156 4.320 -0.000 0.000 0.218 71 A C 2.092 179.739 177.584 0.106 0.000 1.181 71 A CA 1.786 53.904 52.037 0.136 0.000 0.627 71 A CB -1.276 17.752 19.000 0.047 0.000 0.818 71 A HN 0.797 nan 8.150 nan 0.000 0.445 72 N N -0.666 118.052 118.700 0.031 0.000 2.137 72 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 72 N C 2.022 177.565 175.510 0.054 0.000 1.017 72 N CA 1.385 54.474 53.050 0.064 0.000 0.859 72 N CB -0.107 38.422 38.487 0.071 0.000 1.002 72 N HN 0.537 nan 8.380 nan 0.000 0.428 73 R N -0.428 119.941 120.500 -0.219 0.000 2.057 73 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 73 R C 2.092 178.309 176.300 -0.138 0.000 1.136 73 R CA 1.539 57.356 56.100 -0.471 0.000 0.952 73 R CB -0.455 29.360 30.300 -0.809 0.000 0.848 73 R HN 0.361 nan 8.270 nan 0.000 0.430 74 W N 2.085 123.330 121.300 -0.091 0.000 2.331 74 W HA -0.230 4.430 4.660 -0.000 0.000 0.291 74 W C 2.013 178.537 176.519 0.009 0.000 1.214 74 W CA 1.433 58.755 57.345 -0.038 0.000 1.228 74 W CB 0.002 29.423 29.460 -0.065 0.000 1.135 74 W HN 0.342 nan 8.180 nan 0.000 0.537 75 E N -0.751 119.595 120.200 0.243 0.000 2.482 75 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 75 E C 1.523 178.221 176.600 0.164 0.000 1.047 75 E CA 0.910 57.416 56.400 0.177 0.000 0.869 75 E CB -0.309 29.469 29.700 0.130 0.000 0.836 75 E HN 0.339 nan 8.360 nan 0.000 0.520 76 I N -0.021 120.665 120.570 0.193 0.000 4.032 76 I HA -0.053 4.117 4.170 -0.000 0.000 0.313 76 I C 1.960 178.175 176.117 0.162 0.000 1.272 76 I CA -0.024 61.391 61.300 0.192 0.000 1.307 76 I CB 0.821 39.005 38.000 0.307 0.000 1.155 76 I HN -0.000 nan 8.210 nan 0.000 0.431 77 V N 1.327 121.329 119.914 0.147 0.000 2.439 77 V HA -0.346 3.774 4.120 -0.000 0.000 0.253 77 V C 1.877 178.018 176.094 0.079 0.000 1.074 77 V CA 2.432 64.789 62.300 0.095 0.000 1.076 77 V CB -0.349 31.475 31.823 0.002 0.000 0.664 77 V HN 0.412 nan 8.190 nan 0.000 0.461 78 D N -0.698 119.761 120.400 0.099 0.000 2.178 78 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 78 D C 2.242 178.572 176.300 0.050 0.000 0.974 78 D CA 0.846 54.888 54.000 0.070 0.000 0.841 78 D CB -0.195 40.651 40.800 0.076 0.000 0.953 78 D HN 0.326 nan 8.370 nan 0.000 0.478 79 K N 0.608 121.044 120.400 0.059 0.000 2.025 79 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 79 K C 2.282 178.907 176.600 0.041 0.000 1.049 79 K CA 0.304 56.620 56.287 0.048 0.000 0.933 79 K CB -0.435 32.095 32.500 0.049 0.000 0.714 79 K HN 0.206 nan 8.250 nan 0.000 0.438 80 I N 1.191 121.787 120.570 0.043 0.000 2.091 80 I HA -0.372 3.798 4.170 -0.000 0.000 0.239 80 I C 2.586 178.717 176.117 0.024 0.000 1.061 80 I CA 1.682 63.001 61.300 0.031 0.000 1.317 80 I CB -0.332 37.686 38.000 0.030 0.000 1.031 80 I HN 0.178 nan 8.210 nan 0.000 0.401 81 K N 1.391 121.781 120.400 -0.016 0.000 2.074 81 K HA -0.275 4.045 4.320 -0.000 0.000 0.209 81 K C 2.228 178.841 176.600 0.021 0.000 1.048 81 K CA 1.822 58.067 56.287 -0.069 0.000 0.926 81 K CB -0.150 32.240 32.500 -0.183 0.000 0.713 81 K HN 0.139 nan 8.250 nan 0.000 0.444 82 K N 0.246 120.665 120.400 0.032 0.000 2.026 82 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 82 K C 1.409 178.054 176.600 0.076 0.000 1.048 82 K CA 2.043 58.364 56.287 0.057 0.000 0.929 82 K CB -0.128 32.402 32.500 0.051 0.000 0.713 82 K HN 0.195 nan 8.250 nan 0.000 0.439 83 D N 1.107 121.547 120.400 0.067 0.000 2.092 83 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 83 D C 2.067 178.421 176.300 0.090 0.000 0.994 83 D CA 1.198 55.240 54.000 0.070 0.000 0.828 83 D CB -0.350 40.483 40.800 0.054 0.000 0.963 83 D HN 0.216 nan 8.370 nan 0.000 0.450 84 L N 0.323 121.610 121.223 0.106 0.000 2.043 84 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 84 L C 2.577 179.532 176.870 0.141 0.000 1.075 84 L CA 0.804 55.724 54.840 0.133 0.000 0.752 84 L CB -0.424 41.769 42.059 0.223 0.000 0.891 84 L HN 0.064 nan 8.230 nan 0.000 0.432 85 L N -0.622 120.696 121.223 0.157 0.000 2.275 85 L HA -0.148 4.192 4.340 -0.000 0.000 0.215 85 L C 2.093 179.120 176.870 0.261 0.000 1.119 85 L CA 0.876 55.810 54.840 0.157 0.000 0.790 85 L CB -0.358 41.761 42.059 0.099 0.000 0.919 85 L HN 0.326 nan 8.230 nan 0.000 0.443 86 E N -0.221 120.078 120.200 0.165 0.000 2.502 86 E HA 0.029 4.378 4.350 -0.000 0.000 0.194 86 E C 1.419 178.083 176.600 0.107 0.000 1.062 86 E CA 0.508 56.985 56.400 0.129 0.000 0.867 86 E CB 0.254 30.010 29.700 0.093 0.000 0.888 86 E HN 0.541 nan 8.360 nan 0.000 0.510 87 G N 2.099 110.969 108.800 0.117 0.000 2.175 87 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 87 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 87 G C 0.108 175.049 174.900 0.068 0.000 0.982 87 G CA -0.061 45.091 45.100 0.087 0.000 0.641 87 G HN 0.165 nan 8.290 nan 0.000 0.527 88 K N 0.927 121.371 120.400 0.072 0.000 2.270 88 K HA 0.382 4.702 4.320 -0.000 0.000 0.276 88 K C 0.081 176.720 176.600 0.065 0.000 1.023 88 K CA -0.648 55.679 56.287 0.068 0.000 0.955 88 K CB 0.505 33.047 32.500 0.070 0.000 0.975 88 K HN 0.143 nan 8.250 nan 0.000 0.471 89 N N 1.813 120.555 118.700 0.069 0.000 2.493 89 N HA 0.388 5.128 4.740 -0.000 0.000 0.275 89 N C -0.356 175.197 175.510 0.071 0.000 1.186 89 N CA -0.161 52.928 53.050 0.066 0.000 0.978 89 N CB 0.817 39.350 38.487 0.077 0.000 1.184 89 N HN 0.394 nan 8.380 nan 0.000 0.487 90 I N 0.765 121.365 120.570 0.051 0.000 2.534 90 I HA 0.250 4.420 4.170 -0.000 0.000 0.288 90 I C -0.752 175.375 176.117 0.016 0.000 1.077 90 I CA -0.908 60.407 61.300 0.026 0.000 1.051 90 I CB 2.146 40.144 38.000 -0.003 0.000 1.234 90 I HN -0.053 nan 8.210 nan 0.000 0.425 91 V N 6.703 126.621 119.914 0.006 0.000 2.435 91 V HA 0.486 4.606 4.120 -0.000 0.000 0.290 91 V C -0.163 175.897 176.094 -0.057 0.000 1.030 91 V CA -0.435 61.869 62.300 0.007 0.000 0.881 91 V CB 1.779 33.633 31.823 0.053 0.000 0.983 91 V HN 0.708 nan 8.190 nan 0.000 0.445 92 M N 4.221 123.799 119.600 -0.038 0.000 2.326 92 M HA 0.522 5.002 4.480 -0.000 0.000 0.306 92 M C -1.510 174.798 176.300 0.014 0.000 1.054 92 M CA -0.569 54.698 55.300 -0.055 0.000 0.922 92 M CB 1.836 34.386 32.600 -0.084 0.000 1.632 92 M HN 0.663 nan 8.290 nan 0.000 0.436 93 D N 5.872 126.277 120.400 0.009 0.000 2.412 93 D HA 0.457 5.097 4.640 -0.000 0.000 0.224 93 D C -0.881 175.521 176.300 0.169 0.000 1.093 93 D CA 0.696 54.738 54.000 0.070 0.000 0.850 93 D CB 0.559 41.375 40.800 0.027 0.000 1.046 93 D HN 0.723 nan 8.370 nan 0.000 0.507 94 R N 1.362 122.011 120.500 0.248 0.000 0.959 94 R HA -0.213 4.127 4.340 -0.000 0.000 0.432 94 R C -1.434 175.172 176.300 0.509 0.000 1.366 94 R CA 0.088 56.400 56.100 0.354 0.000 1.194 94 R CB -1.022 29.461 30.300 0.304 0.000 3.435 94 R HN 0.625 nan 8.270 nan 0.000 0.516 95 Y N 0.302 120.742 120.300 0.234 0.000 2.484 95 Y HA 0.232 4.782 4.550 -0.000 0.000 0.246 95 Y C 1.030 176.851 175.900 -0.132 0.000 1.814 95 Y CA 0.155 58.300 58.100 0.075 0.000 1.030 95 Y CB -0.091 38.457 38.460 0.147 0.000 3.633 95 Y HN 0.156 nan 8.280 nan 0.000 0.281 96 V N 1.202 120.657 119.914 -0.765 0.000 2.392 96 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 96 V C 1.730 177.473 176.094 -0.585 0.000 1.059 96 V CA 2.664 64.370 62.300 -0.992 0.000 1.051 96 V CB -0.878 29.827 31.823 -1.864 0.000 0.658 96 V HN 0.742 nan 8.190 nan 0.000 0.455 97 Y N -0.041 120.197 120.300 -0.104 0.000 2.224 97 Y HA -0.166 4.384 4.550 -0.000 0.000 0.289 97 Y C 2.858 178.802 175.900 0.074 0.000 1.146 97 Y CA 1.514 59.656 58.100 0.070 0.000 1.182 97 Y CB -0.868 37.784 38.460 0.319 0.000 0.983 97 Y HN 0.133 nan 8.280 nan 0.000 0.524 98 S N -0.304 115.601 115.700 0.342 0.000 2.368 98 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 98 S C 2.426 177.053 174.600 0.045 0.000 1.029 98 S CA 1.097 59.492 58.200 0.326 0.000 0.988 98 S CB -0.889 62.518 63.200 0.345 0.000 0.838 98 S HN 0.654 nan 8.310 nan 0.000 0.462 99 G N 1.196 109.920 108.800 -0.126 0.000 2.459 99 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 99 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 99 G C 1.470 176.352 174.900 -0.029 0.000 1.183 99 G CA 1.267 46.236 45.100 -0.217 0.000 0.776 99 G HN 0.430 nan 8.290 nan 0.000 0.552 100 V N 1.574 121.445 119.914 -0.072 0.000 2.270 100 V HA -0.097 4.023 4.120 -0.000 0.000 0.245 100 V C 3.352 179.378 176.094 -0.112 0.000 1.043 100 V CA 2.103 64.383 62.300 -0.034 0.000 1.014 100 V CB -1.037 30.735 31.823 -0.085 0.000 0.645 100 V HN 0.487 nan 8.190 nan 0.000 0.447 101 A N -1.173 121.475 122.820 -0.287 0.000 1.908 101 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 101 A C 2.089 179.370 177.584 -0.505 0.000 1.181 101 A CA 1.995 53.698 52.037 -0.557 0.000 0.627 101 A CB -0.786 17.399 19.000 -1.359 0.000 0.818 101 A HN 0.584 nan 8.150 nan 0.000 0.445 102 Y N 0.293 120.360 120.300 -0.390 0.000 2.220 102 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 102 Y C 3.063 178.888 175.900 -0.126 0.000 1.129 102 Y CA 1.678 59.599 58.100 -0.298 0.000 1.161 102 Y CB -0.188 38.098 38.460 -0.290 0.000 0.997 102 Y HN 0.285 nan 8.280 nan 0.000 0.522 103 S N -0.387 115.376 115.700 0.106 0.000 2.357 103 S HA -0.145 4.325 4.470 -0.000 0.000 0.221 103 S C 2.276 176.896 174.600 0.033 0.000 1.031 103 S CA 0.916 59.195 58.200 0.132 0.000 0.982 103 S CB -0.597 62.738 63.200 0.225 0.000 0.853 103 S HN 0.486 nan 8.310 nan 0.000 0.458 104 A N 1.385 124.187 122.820 -0.030 0.000 2.019 104 A HA 0.176 4.496 4.320 -0.000 0.000 0.219 104 A C 2.211 179.763 177.584 -0.053 0.000 1.164 104 A CA 1.456 53.463 52.037 -0.049 0.000 0.644 104 A CB -0.785 18.174 19.000 -0.068 0.000 0.805 104 A HN 0.494 nan 8.150 nan 0.000 0.449 105 A N -0.206 122.562 122.820 -0.087 0.000 2.121 105 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 105 A C 1.965 179.610 177.584 0.101 0.000 1.154 105 A CA 1.535 53.514 52.037 -0.097 0.000 0.679 105 A CB -0.340 18.440 19.000 -0.367 0.000 0.795 105 A HN 0.548 nan 8.150 nan 0.000 0.458 106 K N -1.202 119.302 120.400 0.173 0.000 2.283 106 K HA 0.068 4.388 4.320 -0.000 0.000 0.202 106 K C 1.104 177.752 176.600 0.080 0.000 1.048 106 K CA 0.529 56.924 56.287 0.180 0.000 0.948 106 K CB -0.257 32.313 32.500 0.116 0.000 0.742 106 K HN 0.668 nan 8.250 nan 0.000 0.458 107 G N 1.931 110.751 108.800 0.032 0.000 2.246 107 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.273 107 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.273 107 G C -0.173 174.715 174.900 -0.020 0.000 1.055 107 G CA 0.335 45.435 45.100 0.001 0.000 0.851 107 G HN 0.229 nan 8.290 nan 0.000 0.500 108 T N 1.078 115.607 114.554 -0.042 0.000 2.771 108 T HA 0.297 4.647 4.350 -0.000 0.000 0.291 108 T C 0.749 175.372 174.700 -0.128 0.000 0.954 108 T CA -0.519 61.536 62.100 -0.075 0.000 1.045 108 T CB 0.773 69.592 68.868 -0.082 0.000 0.917 108 T HN 0.378 nan 8.240 nan 0.000 0.484 109 N N 1.943 120.572 118.700 -0.117 0.000 2.131 109 N HA -0.114 4.626 4.740 -0.000 0.000 0.276 109 N C 1.491 176.865 175.510 -0.226 0.000 1.295 109 N CA 1.902 54.870 53.050 -0.137 0.000 0.818 109 N CB 0.320 38.740 38.487 -0.112 0.000 1.049 109 N HN 1.061 nan 8.380 nan 0.000 0.484 110 G N 3.296 111.966 108.800 -0.217 0.000 2.257 110 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.267 110 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.267 110 G C 0.501 175.107 174.900 -0.491 0.000 0.984 110 G CA 0.422 45.329 45.100 -0.322 0.000 0.626 110 G HN 0.606 nan 8.290 nan 0.000 0.540 111 M N 2.690 122.039 119.600 -0.419 0.000 3.512 111 M HA 0.291 4.771 4.480 -0.000 0.000 0.231 111 M C 0.169 176.425 176.300 -0.073 0.000 1.345 111 M CA -0.243 54.842 55.300 -0.358 0.000 1.504 111 M CB 0.097 32.483 32.600 -0.357 0.000 1.074 111 M HN 0.449 nan 8.290 nan 0.000 0.615 112 D N -0.324 120.086 120.400 0.017 0.000 2.466 112 D HA 0.214 4.854 4.640 -0.000 0.000 0.262 112 D C 1.009 177.353 176.300 0.073 0.000 1.177 112 D CA -0.687 53.333 54.000 0.032 0.000 1.035 112 D CB 0.832 41.648 40.800 0.025 0.000 1.105 112 D HN 0.217 nan 8.370 nan 0.000 0.551 113 L N -0.468 120.774 121.223 0.031 0.000 2.021 113 L HA -0.241 4.098 4.340 -0.000 0.000 0.215 113 L C 1.624 178.520 176.870 0.043 0.000 1.074 113 L CA 1.956 56.809 54.840 0.021 0.000 0.760 113 L CB -0.455 41.609 42.059 0.008 0.000 0.889 113 L HN 0.419 nan 8.230 nan 0.000 0.433 114 D N -1.459 118.979 120.400 0.064 0.000 2.144 114 D HA -0.204 4.436 4.640 -0.000 0.000 0.200 114 D C 1.655 177.999 176.300 0.073 0.000 0.978 114 D CA 0.916 54.952 54.000 0.061 0.000 0.833 114 D CB -0.208 40.630 40.800 0.064 0.000 0.961 114 D HN 0.416 nan 8.370 nan 0.000 0.470 115 W N 1.011 122.284 121.300 -0.045 0.000 2.379 115 W HA -0.209 4.451 4.660 -0.000 0.000 0.307 115 W C 2.233 178.713 176.519 -0.065 0.000 1.200 115 W CA 1.115 58.430 57.345 -0.050 0.000 1.297 115 W CB -0.456 28.963 29.460 -0.069 0.000 1.140 115 W HN -0.073 nan 8.180 nan 0.000 0.507 116 C N 0.426 119.802 119.300 0.127 0.000 2.410 116 C HA -0.201 4.259 4.460 -0.000 0.000 0.281 116 C C 2.654 177.625 174.990 -0.032 0.000 1.318 116 C CA 1.162 60.124 59.018 -0.092 0.000 1.776 116 C CB -1.746 25.954 27.740 -0.066 0.000 1.942 116 C HN 0.511 nan 8.230 nan 0.000 0.508 117 L N 0.653 121.827 121.223 -0.083 0.000 2.179 117 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 117 L C 2.503 179.282 176.870 -0.152 0.000 1.096 117 L CA 1.795 56.560 54.840 -0.125 0.000 0.779 117 L CB -0.801 41.208 42.059 -0.082 0.000 0.922 117 L HN 0.210 nan 8.230 nan 0.000 0.443 118 Q N 0.517 120.204 119.800 -0.187 0.000 2.096 118 Q HA -0.175 4.165 4.340 -0.000 0.000 0.208 118 Q C -0.073 175.845 176.000 -0.138 0.000 0.993 118 Q CA 2.425 58.121 55.803 -0.178 0.000 0.862 118 Q CB -2.184 26.394 28.738 -0.267 0.000 0.915 118 Q HN 0.455 nan 8.270 nan 0.000 0.416 119 P HA -0.117 nan 4.420 nan 0.000 0.218 119 P C 0.525 177.907 177.300 0.137 0.000 1.148 119 P CA 1.283 64.350 63.100 -0.056 0.000 0.822 119 P CB -0.065 31.570 31.700 -0.109 0.000 0.784 120 D N -0.948 119.417 120.400 -0.057 0.000 2.355 120 D HA 0.013 4.652 4.640 -0.000 0.000 0.218 120 D C 0.454 176.716 176.300 -0.064 0.000 1.004 120 D CA 0.196 54.074 54.000 -0.203 0.000 0.880 120 D CB -0.052 40.416 40.800 -0.553 0.000 0.911 120 D HN 0.001 nan 8.370 nan 0.000 0.528 121 V N 0.349 120.302 119.914 0.065 0.000 2.694 121 V HA 0.271 4.391 4.120 -0.000 0.000 0.306 121 V C 1.692 177.953 176.094 0.279 0.000 1.054 121 V CA 1.373 63.761 62.300 0.147 0.000 1.161 121 V CB 0.858 32.734 31.823 0.088 0.000 0.916 121 V HN 0.491 nan 8.190 nan 0.000 0.490 122 G N 3.784 112.742 108.800 0.263 0.000 2.232 122 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.226 122 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.226 122 G C 0.067 175.144 174.900 0.295 0.000 0.996 122 G CA -0.072 45.194 45.100 0.275 0.000 0.626 122 G HN 0.549 nan 8.290 nan 0.000 0.509 123 L N 1.482 122.768 121.223 0.105 0.000 2.397 123 L HA 0.416 4.756 4.340 -0.000 0.000 0.271 123 L C 1.409 178.458 176.870 0.299 0.000 1.148 123 L CA -0.777 53.997 54.840 -0.110 0.000 0.825 123 L CB 0.956 42.731 42.059 -0.474 0.000 1.117 123 L HN 0.145 nan 8.230 nan 0.000 0.456 124 L N 4.009 125.375 121.223 0.239 0.000 2.578 124 L HA -0.045 4.295 4.340 -0.000 0.000 0.279 124 L C 0.582 177.528 176.870 0.126 0.000 1.227 124 L CA 0.579 55.443 54.840 0.041 0.000 0.900 124 L CB 0.083 42.121 42.059 -0.034 0.000 1.144 124 L HN 0.562 nan 8.230 nan 0.000 0.496 125 K N 5.371 125.680 120.400 -0.151 0.000 2.205 125 K HA 0.353 4.673 4.320 -0.000 0.000 0.279 125 K C -2.235 174.344 176.600 -0.036 0.000 1.027 125 K CA -1.644 54.499 56.287 -0.240 0.000 0.932 125 K CB 1.297 33.476 32.500 -0.534 0.000 1.032 125 K HN 0.284 nan 8.250 nan 0.000 0.466 126 P HA 0.038 nan 4.420 nan 0.000 0.272 126 P C -0.054 177.250 177.300 0.007 0.000 1.223 126 P CA -0.138 62.993 63.100 0.051 0.000 0.784 126 P CB 0.581 32.352 31.700 0.119 0.000 0.923 127 D N 0.213 120.605 120.400 -0.013 0.000 2.269 127 D HA -0.014 4.626 4.640 -0.000 0.000 0.208 127 D C 0.456 176.743 176.300 -0.022 0.000 0.963 127 D CA 1.373 55.348 54.000 -0.041 0.000 0.864 127 D CB 0.222 40.985 40.800 -0.061 0.000 0.936 127 D HN 0.135 nan 8.370 nan 0.000 0.505 128 L N -0.289 120.938 121.223 0.007 0.000 2.513 128 L HA 0.318 4.657 4.340 -0.000 0.000 0.261 128 L C -1.537 175.366 176.870 0.055 0.000 0.945 128 L CA -0.192 54.657 54.840 0.015 0.000 0.848 128 L CB 2.569 44.623 42.059 -0.008 0.000 1.334 128 L HN -0.361 nan 8.230 nan 0.000 0.407 129 T N 5.761 120.353 114.554 0.063 0.000 2.840 129 T HA 0.660 5.010 4.350 -0.000 0.000 0.287 129 T C -0.812 173.921 174.700 0.055 0.000 0.991 129 T CA -0.223 61.934 62.100 0.096 0.000 0.964 129 T CB 1.009 69.960 68.868 0.138 0.000 0.954 129 T HN 0.488 nan 8.240 nan 0.000 0.438 130 L N 3.669 124.930 121.223 0.064 0.000 2.298 130 L HA 0.588 4.928 4.340 -0.000 0.000 0.284 130 L C -0.739 176.166 176.870 0.058 0.000 1.013 130 L CA -0.915 53.952 54.840 0.045 0.000 0.824 130 L CB 1.017 43.089 42.059 0.022 0.000 1.221 130 L HN 0.550 nan 8.230 nan 0.000 0.418 131 F N 4.892 124.779 119.950 -0.105 0.000 2.385 131 F HA 0.464 4.991 4.527 -0.000 0.000 0.360 131 F C -0.344 175.373 175.800 -0.138 0.000 1.122 131 F CA -0.695 57.203 58.000 -0.170 0.000 1.090 131 F CB 0.746 39.602 39.000 -0.241 0.000 1.150 131 F HN 0.233 nan 8.300 nan 0.000 0.472 132 L N 6.154 126.920 121.223 -0.763 0.000 2.295 132 L HA 0.261 4.601 4.340 -0.000 0.000 0.288 132 L C 0.367 176.740 176.870 -0.828 0.000 1.079 132 L CA -0.317 54.188 54.840 -0.559 0.000 0.830 132 L CB 0.461 42.313 42.059 -0.346 0.000 1.200 132 L HN 0.588 nan 8.230 nan 0.000 0.438 133 S N 2.457 117.850 115.700 -0.511 0.000 2.541 133 S HA 0.561 5.031 4.470 -0.000 0.000 0.283 133 S C -0.218 174.288 174.600 -0.156 0.000 1.196 133 S CA -0.307 57.710 58.200 -0.305 0.000 1.062 133 S CB 1.551 64.757 63.200 0.010 0.000 1.009 133 S HN 0.642 nan 8.310 nan 0.000 0.502 134 T N 2.474 116.965 114.554 -0.105 0.000 2.906 134 T HA 0.452 4.801 4.350 -0.000 0.000 0.295 134 T C -0.480 174.203 174.700 -0.030 0.000 1.075 134 T CA -0.478 61.582 62.100 -0.067 0.000 1.005 134 T CB 1.639 70.461 68.868 -0.078 0.000 1.136 134 T HN 0.492 nan 8.240 nan 0.000 0.498 135 Q N 1.349 121.134 119.800 -0.026 0.000 2.179 135 Q HA 0.281 4.621 4.340 -0.000 0.000 0.213 135 Q C -0.090 175.899 176.000 -0.019 0.000 0.833 135 Q CA 0.545 56.340 55.803 -0.015 0.000 0.990 135 Q CB 0.646 29.378 28.738 -0.011 0.000 1.132 135 Q HN 0.920 nan 8.270 nan 0.000 0.493 136 D N -0.142 120.240 120.400 -0.030 0.000 2.552 136 D HA 0.346 4.986 4.640 -0.000 0.000 0.285 136 D C 1.074 177.342 176.300 -0.054 0.000 1.206 136 D CA 0.328 54.307 54.000 -0.036 0.000 0.826 136 D CB 0.077 40.854 40.800 -0.038 0.000 1.179 136 D HN 0.020 nan 8.370 nan 0.000 0.508 137 V N -3.009 116.878 119.914 -0.045 0.000 2.688 137 V HA 0.013 4.133 4.120 -0.000 0.000 0.256 137 V C 2.145 178.173 176.094 -0.109 0.000 1.084 137 V CA 2.523 64.785 62.300 -0.063 0.000 1.103 137 V CB -1.144 30.668 31.823 -0.020 0.000 0.688 137 V HN 0.562 nan 8.190 nan 0.000 0.480 138 D N 0.736 121.090 120.400 -0.077 0.000 2.178 138 D HA -0.157 4.483 4.640 -0.000 0.000 0.202 138 D C 2.078 178.310 176.300 -0.113 0.000 0.974 138 D CA 1.933 55.885 54.000 -0.081 0.000 0.841 138 D CB -1.027 39.749 40.800 -0.041 0.000 0.953 138 D HN 0.770 nan 8.370 nan 0.000 0.478 139 N N 1.076 119.715 118.700 -0.100 0.000 2.135 139 N HA -0.178 4.561 4.740 -0.000 0.000 0.186 139 N C 2.012 177.431 175.510 -0.152 0.000 1.027 139 N CA 1.531 54.523 53.050 -0.097 0.000 0.849 139 N CB -0.887 37.559 38.487 -0.068 0.000 1.002 139 N HN 0.425 nan 8.380 nan 0.000 0.425 140 N N 0.930 119.516 118.700 -0.190 0.000 2.036 140 N HA -0.101 4.639 4.740 -0.000 0.000 0.195 140 N C 2.032 177.203 175.510 -0.565 0.000 1.037 140 N CA 1.720 54.610 53.050 -0.267 0.000 0.855 140 N CB -0.736 37.615 38.487 -0.227 0.000 1.033 140 N HN 0.623 nan 8.380 nan 0.000 0.423 141 A N 0.304 122.653 122.820 -0.786 0.000 2.216 141 A HA 0.007 4.327 4.320 -0.000 0.000 0.214 141 A C 2.006 179.356 177.584 -0.389 0.000 1.160 141 A CA 1.779 53.122 52.037 -1.156 0.000 0.725 141 A CB -0.693 17.930 19.000 -0.629 0.000 0.784 141 A HN 0.513 nan 8.150 nan 0.000 0.472 142 E N -0.098 119.966 120.200 -0.227 0.000 2.474 142 E HA 0.189 4.539 4.350 -0.000 0.000 0.194 142 E C 0.867 177.455 176.600 -0.021 0.000 1.041 142 E CA 0.420 56.776 56.400 -0.073 0.000 0.874 142 E CB -0.216 29.449 29.700 -0.058 0.000 0.914 142 E HN 0.479 nan 8.360 nan 0.000 0.498 143 K N 0.725 121.106 120.400 -0.031 0.000 2.187 143 K HA 0.244 4.563 4.320 -0.000 0.000 0.247 143 K C 0.487 177.153 176.600 0.110 0.000 1.019 143 K CA 0.090 56.403 56.287 0.043 0.000 0.893 143 K CB 1.067 33.602 32.500 0.059 0.000 1.025 143 K HN 0.253 nan 8.250 nan 0.000 0.500 144 S N 0.371 116.127 115.700 0.093 0.000 2.533 144 S HA 0.350 4.820 4.470 -0.000 0.000 0.282 144 S C 1.067 175.737 174.600 0.117 0.000 1.304 144 S CA 0.636 58.890 58.200 0.090 0.000 1.063 144 S CB -0.301 62.934 63.200 0.060 0.000 0.881 144 S HN 0.828 nan 8.310 nan 0.000 0.493 145 G N 3.691 112.554 108.800 0.104 0.000 2.184 145 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.264 145 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.264 145 G C 0.104 175.060 174.900 0.095 0.000 0.975 145 G CA 0.239 45.388 45.100 0.082 0.000 0.642 145 G HN 0.896 nan 8.290 nan 0.000 0.536 146 F N 1.727 121.701 119.950 0.040 0.000 2.571 146 F HA 0.391 4.918 4.527 -0.000 0.000 0.390 146 F C 1.510 177.343 175.800 0.054 0.000 1.043 146 F CA 1.814 59.846 58.000 0.054 0.000 1.164 146 F CB 0.392 39.428 39.000 0.059 0.000 1.049 146 F HN 0.941 nan 8.300 nan 0.000 0.552 147 G N 3.725 112.213 108.800 -0.519 0.000 2.227 147 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.168 147 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.168 147 G C 0.751 175.542 174.900 -0.182 0.000 1.006 147 G CA 0.133 45.060 45.100 -0.288 0.000 0.684 147 G HN 0.555 nan 8.290 nan 0.000 0.489 148 D N 0.775 121.074 120.400 -0.168 0.000 2.234 148 D HA 0.144 4.784 4.640 -0.000 0.000 0.205 148 D C 1.258 177.478 176.300 -0.135 0.000 0.962 148 D CA 0.843 54.777 54.000 -0.110 0.000 0.855 148 D CB 0.316 41.074 40.800 -0.070 0.000 0.951 148 D HN 0.650 nan 8.370 nan 0.000 0.500 149 E N -0.220 119.872 120.200 -0.179 0.000 2.239 149 E HA 0.284 4.634 4.350 -0.000 0.000 0.261 149 E C 0.879 177.362 176.600 -0.194 0.000 1.016 149 E CA -0.702 55.593 56.400 -0.176 0.000 0.882 149 E CB 1.998 31.613 29.700 -0.142 0.000 1.190 149 E HN -0.175 nan 8.360 nan 0.000 0.415 150 R N 0.615 120.956 120.500 -0.265 0.000 2.083 150 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 150 R C 1.256 177.512 176.300 -0.074 0.000 1.137 150 R CA 1.685 57.612 56.100 -0.288 0.000 0.951 150 R CB -0.057 29.903 30.300 -0.567 0.000 0.851 150 R HN 0.516 nan 8.270 nan 0.000 0.434 151 Y N 0.827 121.167 120.300 0.066 0.000 2.529 151 Y HA 0.124 4.674 4.550 -0.000 0.000 0.290 151 Y C 0.069 176.149 175.900 0.300 0.000 1.177 151 Y CA 0.016 58.286 58.100 0.282 0.000 1.305 151 Y CB -0.088 38.710 38.460 0.563 0.000 1.047 151 Y HN 0.043 nan 8.280 nan 0.000 0.522 152 E N 1.543 121.807 120.200 0.106 0.000 1.972 152 E HA 0.151 4.501 4.350 -0.000 0.000 0.292 152 E C -0.031 176.513 176.600 -0.092 0.000 1.193 152 E CA -0.095 56.132 56.400 -0.290 0.000 1.228 152 E CB -0.226 28.876 29.700 -0.996 0.000 1.167 152 E HN 0.197 nan 8.360 nan 0.000 0.479 153 T N -3.216 111.535 114.554 0.329 0.000 2.933 153 T HA 0.204 4.554 4.350 -0.000 0.000 0.305 153 T C 1.065 176.019 174.700 0.423 0.000 1.092 153 T CA -0.881 61.438 62.100 0.366 0.000 1.008 153 T CB 1.579 70.601 68.868 0.257 0.000 1.102 153 T HN -0.048 nan 8.240 nan 0.000 0.469 154 V N 2.260 122.375 119.914 0.335 0.000 2.255 154 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 154 V C 2.896 179.097 176.094 0.178 0.000 1.051 154 V CA 2.204 64.631 62.300 0.212 0.000 1.018 154 V CB -0.832 31.068 31.823 0.129 0.000 0.641 154 V HN 1.059 nan 8.190 nan 0.000 0.445 155 K N -0.499 120.007 120.400 0.178 0.000 2.044 155 K HA -0.262 4.058 4.320 -0.000 0.000 0.210 155 K C 2.190 178.910 176.600 0.199 0.000 1.049 155 K CA 2.294 58.675 56.287 0.158 0.000 0.927 155 K CB -0.332 32.257 32.500 0.149 0.000 0.713 155 K HN 0.407 nan 8.250 nan 0.000 0.443 156 F N 2.141 122.157 119.950 0.110 0.000 2.206 156 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 156 F C 2.343 178.196 175.800 0.088 0.000 1.090 156 F CA 1.143 59.199 58.000 0.094 0.000 1.323 156 F CB -0.174 38.907 39.000 0.134 0.000 1.028 156 F HN 0.098 nan 8.300 nan 0.000 0.492 157 Q N 0.218 120.069 119.800 0.085 0.000 2.170 157 Q HA -0.212 4.128 4.340 -0.000 0.000 0.203 157 Q C 2.075 178.026 176.000 -0.082 0.000 0.976 157 Q CA 1.414 57.216 55.803 -0.001 0.000 0.858 157 Q CB -0.430 28.427 28.738 0.198 0.000 0.907 157 Q HN 0.396 nan 8.270 nan 0.000 0.433 158 E N 1.210 121.393 120.200 -0.029 0.000 2.077 158 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 158 E C 1.756 178.299 176.600 -0.095 0.000 0.989 158 E CA 1.205 57.587 56.400 -0.031 0.000 0.800 158 E CB 0.060 29.766 29.700 0.011 0.000 0.746 158 E HN 0.237 nan 8.360 nan 0.000 0.452 159 K N -0.345 119.963 120.400 -0.153 0.000 2.026 159 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 159 K C 2.115 178.517 176.600 -0.329 0.000 1.048 159 K CA 1.463 57.630 56.287 -0.200 0.000 0.929 159 K CB -0.208 32.192 32.500 -0.167 0.000 0.713 159 K HN 0.023 nan 8.250 nan 0.000 0.439 160 V N 1.792 121.365 119.914 -0.569 0.000 2.407 160 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 160 V C 2.314 178.257 176.094 -0.252 0.000 1.055 160 V CA 1.778 63.701 62.300 -0.628 0.000 1.049 160 V CB -0.460 30.776 31.823 -0.979 0.000 0.662 160 V HN 0.332 nan 8.190 nan 0.000 0.455 161 K N 0.094 120.436 120.400 -0.098 0.000 1.991 161 K HA -0.246 4.074 4.320 -0.000 0.000 0.212 161 K C 2.319 178.931 176.600 0.021 0.000 1.049 161 K CA 1.742 58.065 56.287 0.060 0.000 0.932 161 K CB -0.244 32.279 32.500 0.038 0.000 0.717 161 K HN 0.351 nan 8.250 nan 0.000 0.441 162 Q N 0.054 119.828 119.800 -0.043 0.000 2.112 162 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 162 Q C 2.201 178.160 176.000 -0.069 0.000 0.987 162 Q CA 2.220 57.995 55.803 -0.047 0.000 0.858 162 Q CB -0.929 27.776 28.738 -0.053 0.000 0.905 162 Q HN 0.471 nan 8.270 nan 0.000 0.420 163 T N 0.790 115.268 114.554 -0.126 0.000 2.777 163 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 163 T C 1.576 176.188 174.700 -0.146 0.000 1.040 163 T CA 0.829 62.830 62.100 -0.165 0.000 1.141 163 T CB -0.322 68.381 68.868 -0.274 0.000 0.868 163 T HN 0.069 nan 8.240 nan 0.000 0.444 164 F N 1.117 120.935 119.950 -0.220 0.000 2.134 164 F HA 0.069 4.595 4.527 -0.000 0.000 0.299 164 F C 2.431 178.019 175.800 -0.353 0.000 1.097 164 F CA 0.582 58.399 58.000 -0.305 0.000 1.264 164 F CB -0.597 38.184 39.000 -0.365 0.000 1.001 164 F HN 0.066 nan 8.300 nan 0.000 0.479 165 M N -0.174 119.389 119.600 -0.062 0.000 2.065 165 M HA -0.308 4.172 4.480 -0.000 0.000 0.259 165 M C 2.277 178.529 176.300 -0.079 0.000 1.071 165 M CA 1.922 57.160 55.300 -0.104 0.000 1.109 165 M CB -0.285 32.284 32.600 -0.051 0.000 1.313 165 M HN -0.001 nan 8.290 nan 0.000 0.408 166 K N -0.090 120.277 120.400 -0.055 0.000 2.020 166 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 166 K C 1.874 178.457 176.600 -0.029 0.000 1.050 166 K CA 1.657 57.921 56.287 -0.039 0.000 0.929 166 K CB -0.637 31.839 32.500 -0.039 0.000 0.714 166 K HN 0.251 nan 8.250 nan 0.000 0.443 167 L N 1.604 122.811 121.223 -0.027 0.000 2.012 167 L HA -0.173 4.166 4.340 -0.000 0.000 0.210 167 L C 1.993 178.873 176.870 0.016 0.000 1.073 167 L CA 1.591 56.443 54.840 0.019 0.000 0.748 167 L CB -0.390 41.696 42.059 0.045 0.000 0.891 167 L HN 0.144 nan 8.230 nan 0.000 0.431 168 L N -0.737 120.443 121.223 -0.072 0.000 2.093 168 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 168 L C 2.340 179.160 176.870 -0.082 0.000 1.085 168 L CA 1.277 56.029 54.840 -0.146 0.000 0.755 168 L CB -0.852 41.029 42.059 -0.297 0.000 0.904 168 L HN 0.339 nan 8.230 nan 0.000 0.435 169 D N 0.703 121.063 120.400 -0.067 0.000 2.104 169 D HA -0.242 4.398 4.640 -0.000 0.000 0.194 169 D C 2.159 178.451 176.300 -0.014 0.000 0.994 169 D CA 1.364 55.340 54.000 -0.040 0.000 0.830 169 D CB 0.069 40.848 40.800 -0.035 0.000 0.959 169 D HN 0.110 nan 8.370 nan 0.000 0.452 170 K N 0.193 120.593 120.400 0.001 0.000 2.026 170 K HA -0.160 4.159 4.320 -0.000 0.000 0.208 170 K C 1.846 178.468 176.600 0.037 0.000 1.048 170 K CA 1.228 57.528 56.287 0.022 0.000 0.929 170 K CB 0.004 32.525 32.500 0.035 0.000 0.713 170 K HN 0.077 nan 8.250 nan 0.000 0.439 171 E N 0.689 120.922 120.200 0.056 0.000 2.106 171 E HA -0.156 4.193 4.350 -0.000 0.000 0.192 171 E C 2.198 178.821 176.600 0.037 0.000 0.984 171 E CA 0.955 57.403 56.400 0.080 0.000 0.806 171 E CB -0.217 29.576 29.700 0.154 0.000 0.750 171 E HN 0.412 nan 8.360 nan 0.000 0.458 172 I N 0.931 121.504 120.570 0.004 0.000 2.163 172 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 172 I C 2.376 178.493 176.117 -0.001 0.000 1.081 172 I CA 0.856 62.152 61.300 -0.007 0.000 1.353 172 I CB -0.076 37.908 38.000 -0.026 0.000 1.054 172 I HN -0.077 nan 8.210 nan 0.000 0.407 173 R N 0.782 121.282 120.500 -0.000 0.000 2.159 173 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 173 R C 2.071 178.376 176.300 0.008 0.000 1.131 173 R CA 1.009 57.110 56.100 0.002 0.000 0.982 173 R CB -0.792 29.509 30.300 0.001 0.000 0.868 173 R HN 0.197 nan 8.270 nan 0.000 0.453 174 K N -0.111 120.299 120.400 0.016 0.000 2.362 174 K HA -0.074 4.246 4.320 -0.000 0.000 0.200 174 K C 0.745 177.355 176.600 0.017 0.000 1.046 174 K CA 1.432 57.731 56.287 0.021 0.000 0.952 174 K CB -0.041 32.480 32.500 0.035 0.000 0.753 174 K HN 0.344 nan 8.250 nan 0.000 0.466 175 G N -0.164 108.643 108.800 0.012 0.000 2.173 175 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.142 175 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.142 175 G C -0.810 174.092 174.900 0.004 0.000 1.019 175 G CA -0.039 45.065 45.100 0.006 0.000 0.699 175 G HN 0.364 nan 8.290 nan 0.000 0.495 176 D N 1.094 121.500 120.400 0.009 0.000 2.393 176 D HA 0.357 4.997 4.640 -0.000 0.000 0.232 176 D C 1.310 177.608 176.300 -0.004 0.000 1.192 176 D CA -0.184 53.819 54.000 0.006 0.000 0.882 176 D CB 0.548 41.365 40.800 0.027 0.000 1.038 176 D HN 0.503 nan 8.370 nan 0.000 0.499 177 E N 0.930 121.123 120.200 -0.011 0.000 2.481 177 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 177 E C 1.518 178.107 176.600 -0.018 0.000 1.047 177 E CA 0.149 56.539 56.400 -0.016 0.000 0.867 177 E CB 0.255 29.944 29.700 -0.018 0.000 0.858 177 E HN 0.406 nan 8.360 nan 0.000 0.513 178 S N 0.416 116.107 115.700 -0.016 0.000 2.607 178 S HA 0.048 4.518 4.470 -0.000 0.000 0.224 178 S C 0.714 175.311 174.600 -0.004 0.000 0.969 178 S CA -0.081 58.111 58.200 -0.013 0.000 0.927 178 S CB -0.288 62.905 63.200 -0.013 0.000 0.772 178 S HN 0.064 nan 8.310 nan 0.000 0.533 179 I N 2.222 122.783 120.570 -0.014 0.000 2.312 179 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 179 I C -0.492 175.610 176.117 -0.025 0.000 1.008 179 I CA -0.243 61.039 61.300 -0.031 0.000 1.226 179 I CB 1.693 39.649 38.000 -0.074 0.000 1.371 179 I HN 0.018 nan 8.210 nan 0.000 0.468 180 T N 6.810 121.358 114.554 -0.009 0.000 2.812 180 T HA 0.531 4.881 4.350 -0.000 0.000 0.282 180 T C -0.043 174.673 174.700 0.027 0.000 0.990 180 T CA -0.441 61.659 62.100 -0.001 0.000 0.960 180 T CB 1.414 70.278 68.868 -0.006 0.000 0.948 180 T HN 0.230 nan 8.240 nan 0.000 0.438 181 I N 3.402 123.993 120.570 0.035 0.000 2.342 181 I HA 0.375 4.544 4.170 -0.000 0.000 0.291 181 I C -0.290 175.848 176.117 0.035 0.000 1.010 181 I CA -0.758 60.593 61.300 0.084 0.000 1.308 181 I CB 1.289 39.346 38.000 0.094 0.000 1.400 181 I HN 0.269 nan 8.210 nan 0.000 0.488 182 V N 4.953 124.870 119.914 0.006 0.000 2.378 182 V HA 0.168 4.287 4.120 -0.000 0.000 0.288 182 V C -0.055 176.007 176.094 -0.052 0.000 1.016 182 V CA -0.697 61.587 62.300 -0.027 0.000 0.840 182 V CB 1.752 33.551 31.823 -0.040 0.000 0.994 182 V HN 0.626 nan 8.190 nan 0.000 0.431 183 D N 3.972 124.354 120.400 -0.030 0.000 2.339 183 D HA 0.159 4.798 4.640 -0.000 0.000 0.256 183 D C 0.727 176.999 176.300 -0.046 0.000 1.214 183 D CA 0.026 54.004 54.000 -0.037 0.000 0.877 183 D CB 1.785 42.575 40.800 -0.017 0.000 1.111 183 D HN 0.463 nan 8.370 nan 0.000 0.478 184 V N 1.187 121.061 119.914 -0.067 0.000 3.319 184 V HA 0.245 4.365 4.120 -0.000 0.000 0.317 184 V C 0.559 176.623 176.094 -0.050 0.000 1.411 184 V CA -0.408 61.856 62.300 -0.059 0.000 1.112 184 V CB -0.560 31.215 31.823 -0.080 0.000 1.031 184 V HN 0.395 nan 8.190 nan 0.000 0.448 185 T N 2.819 117.346 114.554 -0.045 0.000 2.822 185 T HA 0.102 4.452 4.350 -0.000 0.000 0.288 185 T C 0.784 175.467 174.700 -0.028 0.000 0.991 185 T CA 1.419 63.497 62.100 -0.037 0.000 1.176 185 T CB -0.451 68.400 68.868 -0.029 0.000 0.951 185 T HN 0.768 nan 8.240 nan 0.000 0.526 186 N N 0.858 119.541 118.700 -0.028 0.000 2.708 186 N HA -0.178 4.562 4.740 -0.000 0.000 0.251 186 N C -0.419 175.079 175.510 -0.019 0.000 1.123 186 N CA 1.032 54.069 53.050 -0.022 0.000 0.739 186 N CB -0.628 37.848 38.487 -0.018 0.000 1.113 186 N HN 0.587 nan 8.380 nan 0.000 0.561 187 K N 0.120 120.507 120.400 -0.021 0.000 2.123 187 K HA 0.526 4.846 4.320 -0.000 0.000 0.259 187 K C 0.776 177.366 176.600 -0.016 0.000 0.960 187 K CA -0.331 55.946 56.287 -0.017 0.000 0.872 187 K CB 1.439 33.929 32.500 -0.017 0.000 1.079 187 K HN 0.117 nan 8.250 nan 0.000 0.440 188 G N 1.106 109.899 108.800 -0.011 0.000 2.562 188 G HA2 0.171 4.131 3.960 -0.000 0.000 0.275 188 G HA3 0.171 4.131 3.960 -0.000 0.000 0.275 188 G C 1.030 175.925 174.900 -0.008 0.000 1.196 188 G CA -0.530 44.564 45.100 -0.010 0.000 0.908 188 G HN 0.605 nan 8.290 nan 0.000 0.524 189 I N -0.669 119.897 120.570 -0.007 0.000 2.163 189 I HA -0.241 3.928 4.170 -0.000 0.000 0.243 189 I C 2.961 179.076 176.117 -0.004 0.000 1.085 189 I CA 1.454 62.751 61.300 -0.005 0.000 1.347 189 I CB -0.075 37.922 38.000 -0.005 0.000 1.044 189 I HN 0.429 nan 8.210 nan 0.000 0.408 190 Q N 0.183 119.979 119.800 -0.006 0.000 2.119 190 Q HA -0.236 4.104 4.340 -0.000 0.000 0.201 190 Q C 2.063 178.064 176.000 0.002 0.000 0.972 190 Q CA 1.712 57.510 55.803 -0.007 0.000 0.847 190 Q CB -0.114 28.617 28.738 -0.012 0.000 0.903 190 Q HN 0.522 nan 8.270 nan 0.000 0.433 191 E N -0.917 119.284 120.200 0.002 0.000 2.028 191 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 191 E C 1.744 178.353 176.600 0.014 0.000 0.988 191 E CA 1.480 57.884 56.400 0.008 0.000 0.799 191 E CB -0.028 29.673 29.700 0.002 0.000 0.755 191 E HN 0.168 nan 8.360 nan 0.000 0.447 192 V N 1.672 121.590 119.914 0.006 0.000 2.332 192 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 192 V C 2.501 178.612 176.094 0.028 0.000 1.055 192 V CA 2.303 64.607 62.300 0.007 0.000 1.038 192 V CB -0.749 31.070 31.823 -0.007 0.000 0.651 192 V HN 0.431 nan 8.190 nan 0.000 0.450 193 E N 0.281 120.497 120.200 0.028 0.000 2.085 193 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 193 E C 2.218 178.873 176.600 0.090 0.000 0.994 193 E CA 1.566 57.993 56.400 0.046 0.000 0.801 193 E CB -0.181 29.526 29.700 0.012 0.000 0.743 193 E HN 0.592 nan 8.360 nan 0.000 0.453 194 A N 0.882 123.747 122.820 0.074 0.000 1.898 194 A HA -0.111 4.208 4.320 -0.000 0.000 0.216 194 A C 2.208 179.868 177.584 0.127 0.000 1.181 194 A CA 0.957 53.062 52.037 0.114 0.000 0.620 194 A CB -0.564 18.478 19.000 0.070 0.000 0.819 194 A HN 0.289 nan 8.150 nan 0.000 0.442 195 L N -0.684 120.584 121.223 0.075 0.000 2.046 195 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 195 L C 2.442 179.349 176.870 0.062 0.000 1.077 195 L CA 1.238 56.109 54.840 0.052 0.000 0.747 195 L CB -0.475 41.598 42.059 0.023 0.000 0.896 195 L HN 0.364 nan 8.230 nan 0.000 0.432 196 I N -1.425 119.198 120.570 0.087 0.000 2.252 196 I HA -0.336 3.833 4.170 -0.000 0.000 0.245 196 I C 2.397 178.602 176.117 0.146 0.000 1.102 196 I CA 1.446 62.804 61.300 0.097 0.000 1.385 196 I CB -0.379 37.685 38.000 0.106 0.000 1.064 196 I HN 0.463 nan 8.210 nan 0.000 0.414 197 W N 1.769 123.066 121.300 -0.005 0.000 2.363 197 W HA -0.258 4.401 4.660 -0.000 0.000 0.296 197 W C 2.434 178.951 176.519 -0.003 0.000 1.212 197 W CA 1.518 58.861 57.345 -0.003 0.000 1.260 197 W CB -0.098 29.360 29.460 -0.004 0.000 1.131 197 W HN 0.277 nan 8.180 nan 0.000 0.530 198 Q N 0.488 120.277 119.800 -0.017 0.000 2.181 198 Q HA -0.232 4.108 4.340 -0.000 0.000 0.205 198 Q C 2.057 177.956 176.000 -0.169 0.000 0.980 198 Q CA 2.214 57.952 55.803 -0.108 0.000 0.862 198 Q CB -0.333 28.398 28.738 -0.012 0.000 0.905 198 Q HN 0.381 nan 8.270 nan 0.000 0.429 199 I N -0.881 119.613 120.570 -0.127 0.000 2.339 199 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 199 I C 2.121 178.131 176.117 -0.179 0.000 1.096 199 I CA 0.317 61.546 61.300 -0.118 0.000 1.408 199 I CB -0.037 37.928 38.000 -0.057 0.000 1.092 199 I HN 0.016 nan 8.210 nan 0.000 0.423 200 V N 0.912 120.697 119.914 -0.214 0.000 2.270 200 V HA -0.293 3.827 4.120 -0.000 0.000 0.245 200 V C 2.491 178.308 176.094 -0.461 0.000 1.043 200 V CA 2.171 64.317 62.300 -0.256 0.000 1.014 200 V CB -0.705 31.035 31.823 -0.138 0.000 0.645 200 V HN 0.473 nan 8.190 nan 0.000 0.447 201 E N 0.588 120.227 120.200 -0.935 0.000 2.108 201 E HA -0.262 4.087 4.350 -0.000 0.000 0.203 201 E C -0.190 176.141 176.600 -0.449 0.000 1.022 201 E CA 2.360 58.156 56.400 -1.008 0.000 0.823 201 E CB -0.931 27.945 29.700 -1.373 0.000 0.744 201 E HN 0.514 nan 8.360 nan 0.000 0.456 202 P HA -0.136 nan 4.420 nan 0.000 0.216 202 P C 1.557 178.771 177.300 -0.143 0.000 1.150 202 P CA 0.971 63.957 63.100 -0.190 0.000 0.837 202 P CB -0.030 31.577 31.700 -0.154 0.000 0.786 203 V N -0.017 119.806 119.914 -0.152 0.000 2.358 203 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 203 V C 2.587 178.628 176.094 -0.088 0.000 1.047 203 V CA 1.565 63.803 62.300 -0.105 0.000 1.035 203 V CB -1.277 30.489 31.823 -0.095 0.000 0.658 203 V HN 0.028 nan 8.190 nan 0.000 0.452 204 L N -0.142 121.018 121.223 -0.104 0.000 2.131 204 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 204 L C 2.496 179.345 176.870 -0.034 0.000 1.092 204 L CA 1.552 56.358 54.840 -0.056 0.000 0.759 204 L CB -0.790 41.246 42.059 -0.039 0.000 0.903 204 L HN 0.281 nan 8.230 nan 0.000 0.435 205 S N -1.122 114.547 115.700 -0.052 0.000 2.423 205 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 205 S C 0.954 175.552 174.600 -0.004 0.000 1.014 205 S CA 0.775 58.960 58.200 -0.024 0.000 0.965 205 S CB -0.352 62.824 63.200 -0.040 0.000 0.785 205 S HN 0.449 nan 8.310 nan 0.000 0.495 206 T N 3.032 117.577 114.554 -0.014 0.000 2.794 206 T HA 0.118 4.468 4.350 -0.000 0.000 0.296 206 T C -0.128 174.594 174.700 0.037 0.000 0.949 206 T CA -0.449 61.657 62.100 0.010 0.000 1.101 206 T CB 0.413 69.271 68.868 -0.016 0.000 0.905 206 T HN 0.336 nan 8.240 nan 0.000 0.516 207 H N 4.478 123.523 119.070 -0.040 0.000 2.646 207 H HA 0.365 4.921 4.556 -0.000 0.000 0.325 207 H C -0.782 174.514 175.328 -0.053 0.000 1.075 207 H CA -0.819 55.206 56.048 -0.039 0.000 1.421 207 H CB 0.189 29.935 29.762 -0.027 0.000 1.461 207 H HN 0.556 nan 8.280 nan 0.000 0.525 208 I N 3.525 123.752 120.570 -0.571 0.000 2.493 208 I HA 0.117 4.287 4.170 -0.000 0.000 0.298 208 I C 0.135 175.844 176.117 -0.679 0.000 0.998 208 I CA -1.129 59.864 61.300 -0.511 0.000 1.137 208 I CB 1.637 39.432 38.000 -0.341 0.000 1.310 208 I HN 0.466 nan 8.210 nan 0.000 0.445 209 D N 4.121 124.264 120.400 -0.428 0.000 2.586 209 D HA -0.123 4.516 4.640 -0.000 0.000 0.234 209 D C 1.241 177.405 176.300 -0.226 0.000 1.132 209 D CA 0.601 54.456 54.000 -0.242 0.000 0.860 209 D CB 0.646 41.384 40.800 -0.102 0.000 1.159 209 D HN 0.686 nan 8.370 nan 0.000 0.490 210 H N 2.403 121.357 119.070 -0.193 0.000 2.466 210 H HA -0.186 4.370 4.556 -0.000 0.000 0.297 210 H C -0.052 175.210 175.328 -0.110 0.000 1.113 210 H CA 1.172 57.140 56.048 -0.133 0.000 1.273 210 H CB 0.659 30.402 29.762 -0.032 0.000 1.371 210 H HN 0.323 nan 8.280 nan 0.000 0.528 211 D N 0.198 120.525 120.400 -0.121 0.000 2.501 211 D HA 0.057 4.697 4.640 -0.000 0.000 0.224 211 D C -0.132 176.137 176.300 -0.051 0.000 1.202 211 D CA -0.090 53.873 54.000 -0.061 0.000 0.829 211 D CB 0.369 41.209 40.800 0.067 0.000 1.023 211 D HN 0.135 nan 8.370 nan 0.000 0.499 212 K N 0.937 121.186 120.400 -0.252 0.000 2.268 212 K HA 0.350 4.670 4.320 -0.000 0.000 0.276 212 K C -1.335 175.020 176.600 -0.408 0.000 1.080 212 K CA -0.168 55.996 56.287 -0.205 0.000 0.910 212 K CB -0.247 32.142 32.500 -0.185 0.000 1.163 212 K HN -0.297 nan 8.250 nan 0.000 0.465 213 F N 0.972 120.846 119.950 -0.126 0.000 2.631 213 F HA 0.573 5.100 4.527 -0.000 0.000 0.328 213 F C 0.154 175.700 175.800 -0.424 0.000 1.067 213 F CA -0.607 57.203 58.000 -0.316 0.000 0.969 213 F CB 2.266 41.011 39.000 -0.425 0.000 1.332 213 F HN 0.498 nan 8.300 nan 0.000 0.490 214 S N 0.758 116.204 115.700 -0.424 0.000 2.549 214 S HA 0.845 5.315 4.470 -0.000 0.000 0.280 214 S C -1.617 172.520 174.600 -0.772 0.000 1.109 214 S CA -0.381 57.574 58.200 -0.408 0.000 0.905 214 S CB 0.786 63.857 63.200 -0.214 0.000 1.081 214 S HN 0.364 nan 8.310 nan 0.000 0.477 215 F N 1.578 121.501 119.950 -0.045 0.000 2.603 215 F HA 0.645 5.172 4.527 -0.000 0.000 0.317 215 F C -0.149 175.578 175.800 -0.122 0.000 1.066 215 F CA -0.997 56.969 58.000 -0.057 0.000 0.941 215 F CB 0.921 39.934 39.000 0.022 0.000 1.291 215 F HN 0.517 nan 8.300 nan 0.000 0.472 216 F N 0.000 120.040 119.950 0.151 0.000 2.286 216 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 216 F CA 0.000 58.021 58.000 0.036 0.000 1.383 216 F CB 0.000 38.942 39.000 -0.097 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574