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 2zh0_1_F DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEA XXXXQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.747 174.700 0.079 0.000 1.109 2 T CA 0.000 62.154 62.100 0.090 0.000 1.349 2 T CB 0.000 68.884 68.868 0.026 0.000 0.612 3 L N 1.420 122.614 121.223 -0.048 0.000 2.307 3 L HA 0.590 4.931 4.340 0.000 0.000 0.284 3 L C -0.002 176.853 176.870 -0.026 0.000 1.023 3 L CA -1.052 53.703 54.840 -0.141 0.000 0.810 3 L CB 1.131 43.039 42.059 -0.251 0.000 1.231 3 L HN 0.851 nan 8.230 nan 0.000 0.423 4 H N 2.056 121.088 119.070 -0.063 0.000 3.026 4 H HA 0.014 4.570 4.556 0.000 0.000 0.289 4 H C 0.912 176.230 175.328 -0.017 0.000 1.022 4 H CA 0.084 56.120 56.048 -0.021 0.000 1.477 4 H CB 0.851 30.613 29.762 0.000 0.000 1.510 4 H HN 0.491 nan 8.280 nan 0.000 0.535 5 K N 3.088 123.389 120.400 -0.165 0.000 2.113 5 K HA -0.221 4.100 4.320 0.000 0.000 0.208 5 K C 1.518 178.147 176.600 0.048 0.000 1.047 5 K CA 2.170 58.415 56.287 -0.070 0.000 0.928 5 K CB 0.150 32.574 32.500 -0.127 0.000 0.716 5 K HN 0.884 nan 8.250 nan 0.000 0.446 6 E N -0.361 119.946 120.200 0.179 0.000 2.447 6 E HA -0.064 4.287 4.350 0.000 0.000 0.195 6 E C 0.563 177.324 176.600 0.267 0.000 1.028 6 E CA 0.078 56.602 56.400 0.206 0.000 0.876 6 E CB 0.103 29.921 29.700 0.196 0.000 0.885 6 E HN 0.246 nan 8.360 nan 0.000 0.500 7 R N 1.490 122.207 120.500 0.361 0.000 2.893 7 R HA 0.296 4.637 4.340 0.000 0.000 0.317 7 R C -0.221 176.297 176.300 0.364 0.000 1.239 7 R CA -0.564 55.803 56.100 0.446 0.000 1.128 7 R CB -0.018 30.459 30.300 0.297 0.000 1.377 7 R HN -0.123 nan 8.270 nan 0.000 0.583 8 R N 1.181 121.763 120.500 0.138 0.000 2.345 8 R HA 0.094 4.434 4.340 0.000 0.000 0.331 8 R C 1.097 177.329 176.300 -0.114 0.000 1.067 8 R CA -0.083 56.014 56.100 -0.005 0.000 0.962 8 R CB 0.729 31.006 30.300 -0.039 0.000 0.987 8 R HN 0.357 nan 8.270 nan 0.000 0.451 9 I N 2.767 123.253 120.570 -0.141 0.000 2.226 9 I HA -0.203 3.968 4.170 0.000 0.000 0.245 9 I C 1.945 177.922 176.117 -0.235 0.000 1.100 9 I CA 1.848 62.951 61.300 -0.329 0.000 1.374 9 I CB -0.071 37.871 38.000 -0.095 0.000 1.057 9 I HN 0.790 nan 8.210 nan 0.000 0.413 10 G N 0.228 108.960 108.800 -0.115 0.000 2.404 10 G HA2 -0.267 3.693 3.960 0.000 0.000 0.215 10 G HA3 -0.267 3.693 3.960 0.000 0.000 0.215 10 G C 1.803 176.669 174.900 -0.056 0.000 1.174 10 G CA 0.647 45.712 45.100 -0.059 0.000 0.780 10 G HN 0.329 nan 8.290 nan 0.000 0.537 11 R N -0.109 120.351 120.500 -0.068 0.000 2.073 11 R HA 0.050 4.390 4.340 0.000 0.000 0.234 11 R C 2.604 178.854 176.300 -0.083 0.000 1.134 11 R CA 1.138 57.206 56.100 -0.053 0.000 0.952 11 R CB -0.376 29.894 30.300 -0.049 0.000 0.850 11 R HN 0.389 nan 8.270 nan 0.000 0.433 12 L N 0.592 121.720 121.223 -0.158 0.000 2.056 12 L HA -0.164 4.176 4.340 0.000 0.000 0.207 12 L C 2.684 179.436 176.870 -0.197 0.000 1.078 12 L CA 1.636 56.351 54.840 -0.209 0.000 0.749 12 L CB -0.457 41.373 42.059 -0.380 0.000 0.901 12 L HN 0.346 nan 8.230 nan 0.000 0.433 13 S N -0.977 114.598 115.700 -0.209 0.000 2.382 13 S HA -0.127 4.344 4.470 0.000 0.000 0.228 13 S C 1.876 176.436 174.600 -0.067 0.000 1.027 13 S CA 1.161 59.275 58.200 -0.144 0.000 0.991 13 S CB -0.720 62.404 63.200 -0.127 0.000 0.823 13 S HN 0.175 nan 8.310 nan 0.000 0.469 14 V N 1.674 121.573 119.914 -0.025 0.000 2.407 14 V HA -0.007 4.113 4.120 0.000 0.000 0.245 14 V C 2.569 178.676 176.094 0.022 0.000 1.041 14 V CA 0.989 63.326 62.300 0.061 0.000 1.040 14 V CB -0.737 31.205 31.823 0.198 0.000 0.671 14 V HN 0.373 nan 8.190 nan 0.000 0.455 15 L N -0.264 120.946 121.223 -0.021 0.000 2.079 15 L HA -0.171 4.170 4.340 0.000 0.000 0.210 15 L C 2.353 179.194 176.870 -0.049 0.000 1.081 15 L CA 2.023 56.838 54.840 -0.041 0.000 0.752 15 L CB -1.178 40.851 42.059 -0.050 0.000 0.896 15 L HN 0.391 nan 8.230 nan 0.000 0.433 16 L N -1.081 120.108 121.223 -0.057 0.000 2.179 16 L HA -0.126 4.214 4.340 0.000 0.000 0.208 16 L C 2.257 179.099 176.870 -0.046 0.000 1.096 16 L CA 1.210 56.017 54.840 -0.056 0.000 0.779 16 L CB -0.432 41.584 42.059 -0.072 0.000 0.922 16 L HN 0.152 nan 8.230 nan 0.000 0.443 17 L N -0.647 120.555 121.223 -0.035 0.000 2.093 17 L HA -0.050 4.290 4.340 0.000 0.000 0.208 17 L C 1.673 178.519 176.870 -0.041 0.000 1.085 17 L CA 1.692 56.521 54.840 -0.017 0.000 0.755 17 L CB -0.290 41.779 42.059 0.017 0.000 0.904 17 L HN 0.269 nan 8.230 nan 0.000 0.435 18 L N -0.667 120.503 121.223 -0.088 0.000 2.685 18 L HA 0.202 4.542 4.340 0.000 0.000 0.233 18 L C -0.253 176.549 176.870 -0.112 0.000 1.173 18 L CA -0.072 54.659 54.840 -0.181 0.000 0.961 18 L CB -0.458 41.460 42.059 -0.235 0.000 1.217 18 L HN 0.202 nan 8.230 nan 0.000 0.478 19 N N -0.399 118.261 118.700 -0.066 0.000 2.483 19 N HA 0.125 4.865 4.740 0.000 0.000 0.267 19 N C 0.604 176.095 175.510 -0.031 0.000 0.998 19 N CA -0.357 52.664 53.050 -0.048 0.000 0.918 19 N CB 1.343 39.804 38.487 -0.043 0.000 1.215 19 N HN 0.032 nan 8.380 nan 0.000 0.500 20 E N 0.995 121.181 120.200 -0.024 0.000 2.171 20 E HA -0.146 4.204 4.350 0.000 0.000 0.197 20 E C 0.624 177.215 176.600 -0.015 0.000 0.997 20 E CA 0.824 57.215 56.400 -0.015 0.000 0.810 20 E CB -0.071 29.623 29.700 -0.010 0.000 0.738 20 E HN 0.528 nan 8.360 nan 0.000 0.467 27 V N 2.111 122.030 119.914 0.008 0.000 2.343 27 V HA -0.273 3.847 4.120 0.000 0.000 0.247 27 V C 2.303 178.421 176.094 0.041 0.000 1.051 27 V CA 2.496 64.807 62.300 0.019 0.000 1.036 27 V CB -0.553 31.276 31.823 0.010 0.000 0.654 27 V HN 0.713 nan 8.190 nan 0.000 0.451 28 E N 0.258 120.478 120.200 0.033 0.000 2.049 28 E HA -0.280 4.070 4.350 0.000 0.000 0.198 28 E C 2.508 179.141 176.600 0.055 0.000 1.007 28 E CA 1.823 58.247 56.400 0.040 0.000 0.809 28 E CB -0.304 29.412 29.700 0.027 0.000 0.749 28 E HN 0.783 nan 8.360 nan 0.000 0.450 29 E N 1.408 121.639 120.200 0.052 0.000 2.049 29 E HA -0.224 4.126 4.350 0.000 0.000 0.198 29 E C 2.002 178.671 176.600 0.114 0.000 1.007 29 E CA 1.739 58.178 56.400 0.066 0.000 0.809 29 E CB -1.173 28.558 29.700 0.051 0.000 0.749 29 E HN 0.219 nan 8.360 nan 0.000 0.450 30 L N 0.004 121.311 121.223 0.140 0.000 2.083 30 L HA -0.141 4.200 4.340 0.000 0.000 0.209 30 L C 2.810 179.872 176.870 0.320 0.000 1.083 30 L CA 1.904 56.917 54.840 0.289 0.000 0.752 30 L CB -0.294 41.859 42.059 0.157 0.000 0.899 30 L HN 0.378 nan 8.230 nan 0.000 0.433 31 E N -0.148 120.161 120.200 0.181 0.000 2.152 31 E HA -0.192 4.158 4.350 0.000 0.000 0.192 31 E C 2.647 179.293 176.600 0.078 0.000 0.983 31 E CA 1.071 57.549 56.400 0.130 0.000 0.818 31 E CB -0.080 29.674 29.700 0.090 0.000 0.758 31 E HN 0.495 nan 8.360 nan 0.000 0.467 32 R N 1.500 122.042 120.500 0.070 0.000 2.092 32 R HA -0.102 4.238 4.340 0.000 0.000 0.231 32 R C 1.132 177.445 176.300 0.021 0.000 1.119 32 R CA 1.895 58.019 56.100 0.039 0.000 0.970 32 R CB -1.044 29.279 30.300 0.038 0.000 0.864 32 R HN 0.116 nan 8.270 nan 0.000 0.440 33 D N -1.416 119.010 120.400 0.044 0.000 2.105 33 D HA 0.321 4.962 4.640 0.000 0.000 0.277 33 D C 1.280 177.508 176.300 -0.119 0.000 1.144 33 D CA 1.155 55.141 54.000 -0.023 0.000 1.004 33 D CB -0.039 40.793 40.800 0.053 0.000 1.150 33 D HN 0.299 nan 8.370 nan 0.000 0.494 34 G N -1.038 107.551 108.800 -0.350 0.000 4.222 34 G HA2 0.298 4.258 3.960 0.000 0.000 0.301 34 G HA3 0.298 4.258 3.960 0.000 0.000 0.301 34 G C -1.167 173.427 174.900 -0.510 0.000 1.171 34 G CA -0.515 44.328 45.100 -0.429 0.000 0.937 34 G HN 0.150 nan 8.290 nan 0.000 0.557 35 W N 0.758 122.069 121.300 0.019 0.000 2.529 35 W HA 0.511 5.171 4.660 0.001 0.000 0.321 35 W C 0.143 176.680 176.519 0.030 0.000 1.047 35 W CA -1.130 56.233 57.345 0.029 0.000 1.216 35 W CB 1.605 31.081 29.460 0.027 0.000 1.357 35 W HN -0.188 nan 8.180 nan 0.000 0.489 36 K N 2.745 123.316 120.400 0.286 0.000 2.310 36 K HA 0.384 4.704 4.320 0.000 0.000 0.290 36 K C -0.507 176.205 176.600 0.187 0.000 1.077 36 K CA -0.404 55.995 56.287 0.187 0.000 0.922 36 K CB 0.732 33.319 32.500 0.144 0.000 1.057 36 K HN 0.223 nan 8.250 nan 0.000 0.479 37 V N 2.640 122.638 119.914 0.140 0.000 2.667 37 V HA 0.441 4.562 4.120 0.000 0.000 0.308 37 V C -0.383 175.752 176.094 0.069 0.000 1.048 37 V CA -0.934 61.424 62.300 0.096 0.000 0.928 37 V CB 1.671 33.539 31.823 0.076 0.000 1.004 37 V HN 0.929 nan 8.190 nan 0.000 0.444 38 C N 5.315 124.649 119.300 0.055 0.000 2.891 38 C HA 0.818 5.278 4.460 0.000 0.000 0.342 38 C C -1.474 173.515 174.990 -0.001 0.000 1.126 38 C CA -0.309 58.739 59.018 0.049 0.000 1.322 38 C CB 0.774 28.576 27.740 0.104 0.000 1.763 38 C HN 0.820 nan 8.230 nan 0.000 0.491 39 L N 4.326 125.496 121.223 -0.088 0.000 2.354 39 L HA 1.037 5.377 4.340 0.000 0.000 0.264 39 L C 0.507 177.085 176.870 -0.486 0.000 1.008 39 L CA 0.525 55.209 54.840 -0.261 0.000 0.819 39 L CB 2.192 44.143 42.059 -0.180 0.000 1.339 39 L HN 1.101 nan 8.230 nan 0.000 0.420 40 G N 0.836 109.048 108.800 -0.980 0.000 2.506 40 G HA2 0.586 4.547 3.960 0.000 0.000 0.292 40 G HA3 0.586 4.547 3.960 0.000 0.000 0.292 40 G C -1.959 172.392 174.900 -0.915 0.000 1.425 40 G CA -0.692 43.783 45.100 -1.041 0.000 0.788 40 G HN 0.337 nan 8.290 nan 0.000 0.490 41 K N -0.769 119.438 120.400 -0.321 0.000 2.468 41 K HA 0.700 5.020 4.320 0.000 0.000 0.252 41 K C -1.656 175.019 176.600 0.125 0.000 0.932 41 K CA -0.914 55.339 56.287 -0.056 0.000 0.794 41 K CB 3.035 35.501 32.500 -0.057 0.000 1.241 41 K HN 0.604 nan 8.250 nan 0.000 0.428 42 V N 1.403 121.416 119.914 0.165 0.000 2.697 42 V HA 0.705 4.825 4.120 0.000 0.000 0.300 42 V C -1.140 174.977 176.094 0.038 0.000 1.115 42 V CA -0.241 62.127 62.300 0.112 0.000 0.912 42 V CB 1.740 33.645 31.823 0.136 0.000 1.024 42 V HN 0.837 nan 8.190 nan 0.000 0.431 43 G N 3.429 112.230 108.800 0.002 0.000 2.416 43 G HA2 0.734 4.694 3.960 0.000 0.000 0.329 43 G HA3 0.734 4.694 3.960 0.000 0.000 0.329 43 G C -0.827 174.045 174.900 -0.046 0.000 1.173 43 G CA -0.156 44.927 45.100 -0.027 0.000 0.929 43 G HN 1.227 nan 8.290 nan 0.000 0.475 44 S N 0.687 116.347 115.700 -0.066 0.000 2.578 44 S HA 0.324 4.794 4.470 0.000 0.000 0.272 44 S C 0.524 175.070 174.600 -0.090 0.000 1.145 44 S CA -0.387 57.760 58.200 -0.087 0.000 0.835 44 S CB 1.179 64.302 63.200 -0.129 0.000 1.104 44 S HN 0.902 nan 8.310 nan 0.000 0.458 45 M N 0.659 120.207 119.600 -0.087 0.000 2.428 45 M HA 0.499 4.979 4.480 0.000 0.000 0.239 45 M C -0.687 175.558 176.300 -0.092 0.000 1.121 45 M CA 0.108 55.363 55.300 -0.075 0.000 1.019 45 M CB -0.092 32.478 32.600 -0.050 0.000 1.485 45 M HN 0.206 nan 8.290 nan 0.000 0.484 46 D N 1.575 121.880 120.400 -0.158 0.000 2.308 46 D HA 0.434 5.075 4.640 0.000 0.000 0.242 46 D C 0.479 176.616 176.300 -0.271 0.000 1.059 46 D CA -0.095 53.756 54.000 -0.249 0.000 0.830 46 D CB 2.244 42.715 40.800 -0.548 0.000 1.161 46 D HN 0.204 nan 8.370 nan 0.000 0.494 47 A N 2.335 125.058 122.820 -0.163 0.000 2.014 47 A HA -0.196 4.124 4.320 0.000 0.000 0.218 47 A C 1.567 179.078 177.584 -0.122 0.000 1.163 47 A CA 1.316 53.275 52.037 -0.130 0.000 0.652 47 A CB -0.804 18.147 19.000 -0.082 0.000 0.808 47 A HN 0.762 nan 8.150 nan 0.000 0.449 48 H N -1.235 117.804 119.070 -0.052 0.000 2.521 48 H HA 0.139 4.696 4.556 0.000 0.000 0.286 48 H C 1.586 176.890 175.328 -0.040 0.000 1.034 48 H CA 1.542 57.569 56.048 -0.036 0.000 1.278 48 H CB -0.133 29.620 29.762 -0.015 0.000 1.386 48 H HN 0.410 nan 8.280 nan 0.000 0.567 49 K N 0.384 120.544 120.400 -0.400 0.000 2.262 49 K HA 0.051 4.371 4.320 0.000 0.000 0.200 49 K C 1.875 178.385 176.600 -0.149 0.000 1.049 49 K CA 0.749 56.899 56.287 -0.229 0.000 0.979 49 K CB 0.397 32.729 32.500 -0.281 0.000 0.773 49 K HN 0.160 nan 8.250 nan 0.000 0.474 50 V N 1.732 121.543 119.914 -0.171 0.000 2.307 50 V HA -0.220 3.900 4.120 0.000 0.000 0.245 50 V C 2.105 178.063 176.094 -0.226 0.000 1.045 50 V CA 1.578 63.771 62.300 -0.179 0.000 1.024 50 V CB -0.332 31.389 31.823 -0.170 0.000 0.651 50 V HN 0.224 nan 8.190 nan 0.000 0.449 51 I N 0.728 121.192 120.570 -0.177 0.000 2.226 51 I HA -0.212 3.958 4.170 0.000 0.000 0.245 51 I C 2.640 178.688 176.117 -0.115 0.000 1.100 51 I CA 1.549 62.751 61.300 -0.165 0.000 1.374 51 I CB -0.623 37.311 38.000 -0.110 0.000 1.057 51 I HN 0.261 nan 8.210 nan 0.000 0.413 52 A N 0.689 123.475 122.820 -0.057 0.000 1.930 52 A HA -0.063 4.257 4.320 0.000 0.000 0.217 52 A C 2.516 180.074 177.584 -0.043 0.000 1.175 52 A CA 1.642 53.669 52.037 -0.018 0.000 0.627 52 A CB -0.757 18.261 19.000 0.031 0.000 0.815 52 A HN 0.415 nan 8.150 nan 0.000 0.443 53 A N -0.422 122.349 122.820 -0.080 0.000 2.015 53 A HA 0.050 4.370 4.320 0.000 0.000 0.219 53 A C 2.027 179.534 177.584 -0.129 0.000 1.163 53 A CA 1.328 53.339 52.037 -0.043 0.000 0.646 53 A CB -0.472 18.532 19.000 0.007 0.000 0.806 53 A HN 0.495 nan 8.150 nan 0.000 0.448 54 I N -1.167 119.163 120.570 -0.400 0.000 2.400 54 I HA -0.135 4.035 4.170 0.000 0.000 0.248 54 I C 2.469 178.485 176.117 -0.168 0.000 1.109 54 I CA 1.182 62.141 61.300 -0.568 0.000 1.425 54 I CB -0.196 37.349 38.000 -0.757 0.000 1.094 54 I HN 0.438 nan 8.210 nan 0.000 0.425 55 E N 0.764 120.901 120.200 -0.105 0.000 2.077 55 E HA -0.206 4.144 4.350 0.000 0.000 0.193 55 E C 2.030 178.640 176.600 0.016 0.000 0.989 55 E CA 1.954 58.341 56.400 -0.021 0.000 0.800 55 E CB 0.106 29.809 29.700 0.006 0.000 0.746 55 E HN 0.410 nan 8.360 nan 0.000 0.452 56 T N 0.599 115.167 114.554 0.022 0.000 2.737 56 T HA -0.085 4.266 4.350 0.000 0.000 0.265 56 T C 1.912 176.656 174.700 0.072 0.000 1.038 56 T CA 1.237 63.365 62.100 0.046 0.000 1.144 56 T CB -0.274 68.621 68.868 0.046 0.000 0.866 56 T HN 0.292 nan 8.240 nan 0.000 0.434 57 A N 1.514 124.403 122.820 0.114 0.000 1.933 57 A HA -0.068 4.252 4.320 0.000 0.000 0.218 57 A C 2.564 180.231 177.584 0.139 0.000 1.175 57 A CA 1.778 53.914 52.037 0.166 0.000 0.628 57 A CB -0.753 18.454 19.000 0.346 0.000 0.814 57 A HN 0.443 nan 8.150 nan 0.000 0.444 58 S N -0.551 115.222 115.700 0.123 0.000 2.453 58 S HA -0.052 4.418 4.470 0.000 0.000 0.231 58 S C 1.793 176.436 174.600 0.070 0.000 1.005 58 S CA 1.315 59.573 58.200 0.097 0.000 0.949 58 S CB -0.070 63.175 63.200 0.074 0.000 0.774 58 S HN 0.622 nan 8.310 nan 0.000 0.510 59 K N 1.153 121.590 120.400 0.061 0.000 2.262 59 K HA 0.082 4.403 4.320 0.000 0.000 0.200 59 K C 2.614 179.243 176.600 0.048 0.000 1.049 59 K CA 0.852 57.169 56.287 0.050 0.000 0.979 59 K CB -0.111 32.415 32.500 0.044 0.000 0.773 59 K HN 0.311 nan 8.250 nan 0.000 0.474 60 K N 1.382 121.814 120.400 0.054 0.000 2.001 60 K HA -0.047 4.273 4.320 0.000 0.000 0.208 60 K C 1.456 178.083 176.600 0.045 0.000 1.048 60 K CA 1.648 57.963 56.287 0.047 0.000 0.932 60 K CB -0.905 31.626 32.500 0.051 0.000 0.715 60 K HN 0.362 nan 8.250 nan 0.000 0.437 61 S N -0.971 114.761 115.700 0.053 0.000 2.634 61 S HA 0.472 4.942 4.470 0.000 0.000 0.261 61 S C 1.078 175.709 174.600 0.051 0.000 1.271 61 S CA -0.312 57.918 58.200 0.050 0.000 0.985 61 S CB 1.306 64.539 63.200 0.055 0.000 0.968 61 S HN 0.670 nan 8.310 nan 0.000 0.568 62 G N -0.068 108.762 108.800 0.050 0.000 3.717 62 G HA2 0.437 4.398 3.960 0.000 0.000 0.258 62 G HA3 0.437 4.398 3.960 0.000 0.000 0.258 62 G C 0.340 175.276 174.900 0.060 0.000 1.088 62 G CA -0.521 44.608 45.100 0.050 0.000 1.737 62 G HN 0.520 nan 8.290 nan 0.000 0.648 63 V N 0.937 120.891 119.914 0.067 0.000 2.436 63 V HA 0.243 4.363 4.120 0.000 0.000 0.240 63 V C 1.159 177.294 176.094 0.069 0.000 1.040 63 V CA 1.038 63.386 62.300 0.079 0.000 1.052 63 V CB -0.392 31.485 31.823 0.089 0.000 0.707 63 V HN 0.634 nan 8.190 nan 0.000 0.469 64 I N -2.414 118.190 120.570 0.057 0.000 2.846 64 I HA 0.510 4.680 4.170 0.000 0.000 0.307 64 I C -0.243 175.898 176.117 0.039 0.000 1.053 64 I CA -0.863 60.463 61.300 0.044 0.000 1.050 64 I CB 1.542 39.564 38.000 0.037 0.000 1.239 64 I HN -0.021 nan 8.210 nan 0.000 0.439 65 Q N 2.111 121.930 119.800 0.032 0.000 2.286 65 Q HA 0.002 4.342 4.340 0.000 0.000 0.290 65 Q C 0.899 176.920 176.000 0.036 0.000 1.049 65 Q CA 0.235 56.057 55.803 0.032 0.000 0.923 65 Q CB 1.029 29.784 28.738 0.027 0.000 1.183 65 Q HN 0.832 nan 8.270 nan 0.000 0.383 66 S N 2.130 117.852 115.700 0.035 0.000 2.522 66 S HA -0.026 4.444 4.470 0.000 0.000 0.227 66 S C 0.391 175.014 174.600 0.039 0.000 0.986 66 S CA 0.965 59.187 58.200 0.037 0.000 0.929 66 S CB 0.189 63.409 63.200 0.033 0.000 0.769 66 S HN 0.651 nan 8.310 nan 0.000 0.529 67 E N -0.472 119.750 120.200 0.038 0.000 2.277 67 E HA 0.618 4.968 4.350 0.000 0.000 0.266 67 E C 0.297 176.927 176.600 0.050 0.000 0.901 67 E CA -0.563 55.861 56.400 0.040 0.000 0.782 67 E CB 0.748 30.466 29.700 0.030 0.000 1.228 67 E HN 1.010 nan 8.360 nan 0.000 0.424 68 G N -0.838 108.000 108.800 0.063 0.000 2.685 68 G HA2 -0.097 3.864 3.960 0.000 0.000 0.387 68 G HA3 -0.097 3.864 3.960 0.000 0.000 0.387 68 G C 0.143 175.140 174.900 0.161 0.000 1.324 68 G CA 0.393 45.546 45.100 0.088 0.000 0.878 68 G HN 1.637 nan 8.290 nan 0.000 0.527 69 Y N 0.843 121.146 120.300 0.005 0.000 2.539 69 Y HA 0.170 4.720 4.550 0.000 0.000 0.284 69 Y C 2.934 178.858 175.900 0.039 0.000 1.134 69 Y CA 1.693 59.803 58.100 0.016 0.000 1.251 69 Y CB -0.218 38.243 38.460 0.003 0.000 1.260 69 Y HN 0.751 nan 8.280 nan 0.000 0.528 70 R N 0.396 120.835 120.500 -0.102 0.000 2.105 70 R HA -0.127 4.213 4.340 0.000 0.000 0.239 70 R C 1.521 177.732 176.300 -0.148 0.000 1.135 70 R CA 2.226 58.202 56.100 -0.207 0.000 0.967 70 R CB -0.677 29.552 30.300 -0.118 0.000 0.861 70 R HN 0.343 nan 8.270 nan 0.000 0.442 71 E N 0.649 120.804 120.200 -0.075 0.000 2.170 71 E HA -0.004 4.346 4.350 0.000 0.000 0.191 71 E C 1.917 178.499 176.600 -0.030 0.000 0.981 71 E CA 1.021 57.395 56.400 -0.044 0.000 0.830 71 E CB 0.166 29.859 29.700 -0.010 0.000 0.775 71 E HN 0.381 nan 8.360 nan 0.000 0.470 72 S N 0.264 115.950 115.700 -0.023 0.000 2.402 72 S HA -0.146 4.325 4.470 0.000 0.000 0.229 72 S C 1.765 176.344 174.600 -0.035 0.000 1.021 72 S CA 0.660 58.864 58.200 0.007 0.000 0.974 72 S CB -0.246 63.002 63.200 0.080 0.000 0.800 72 S HN 0.371 nan 8.310 nan 0.000 0.484 73 H N 1.449 120.334 119.070 -0.308 0.000 2.389 73 H HA 0.089 4.645 4.556 0.000 0.000 0.299 73 H C 2.192 177.496 175.328 -0.041 0.000 1.081 73 H CA 1.429 57.292 56.048 -0.308 0.000 1.345 73 H CB -0.211 29.138 29.762 -0.688 0.000 1.393 73 H HN 0.395 nan 8.280 nan 0.000 0.520 74 A N 0.870 123.696 122.820 0.010 0.000 1.930 74 A HA -0.093 4.227 4.320 0.000 0.000 0.217 74 A C 2.467 180.040 177.584 -0.017 0.000 1.175 74 A CA 1.110 53.123 52.037 -0.041 0.000 0.627 74 A CB -0.624 18.300 19.000 -0.126 0.000 0.815 74 A HN 0.396 nan 8.150 nan 0.000 0.443 75 L N -1.972 119.246 121.223 -0.008 0.000 2.156 75 L HA -0.019 4.321 4.340 0.000 0.000 0.208 75 L C 2.196 179.053 176.870 -0.022 0.000 1.095 75 L CA 1.748 56.584 54.840 -0.007 0.000 0.770 75 L CB -0.707 41.354 42.059 0.003 0.000 0.914 75 L HN 0.505 nan 8.230 nan 0.000 0.439 76 Y N -0.446 119.760 120.300 -0.156 0.000 2.089 76 Y HA -0.286 4.264 4.550 0.000 0.000 0.282 76 Y C 2.743 178.491 175.900 -0.254 0.000 1.139 76 Y CA 2.206 60.165 58.100 -0.235 0.000 1.123 76 Y CB -0.359 37.896 38.460 -0.341 0.000 0.980 76 Y HN 0.299 nan 8.280 nan 0.000 0.493 77 H N -0.686 118.340 119.070 -0.074 0.000 2.456 77 H HA -0.051 4.505 4.556 0.000 0.000 0.296 77 H C 2.206 177.476 175.328 -0.098 0.000 1.079 77 H CA 1.060 57.045 56.048 -0.105 0.000 1.322 77 H CB -0.356 29.354 29.762 -0.085 0.000 1.388 77 H HN 0.519 nan 8.280 nan 0.000 0.538 78 A N 0.387 123.214 122.820 0.011 0.000 1.968 78 A HA -0.100 4.220 4.320 0.000 0.000 0.217 78 A C 2.529 180.081 177.584 -0.054 0.000 1.169 78 A CA 1.607 53.646 52.037 0.004 0.000 0.638 78 A CB -0.502 18.507 19.000 0.015 0.000 0.812 78 A HN 0.317 nan 8.150 nan 0.000 0.446 79 T N -0.066 114.406 114.554 -0.136 0.000 2.812 79 T HA -0.072 4.278 4.350 0.000 0.000 0.264 79 T C 1.996 176.567 174.700 -0.216 0.000 1.042 79 T CA 1.328 63.309 62.100 -0.197 0.000 1.140 79 T CB -0.232 68.474 68.868 -0.270 0.000 0.870 79 T HN 0.269 nan 8.240 nan 0.000 0.445 80 M N 1.118 120.544 119.600 -0.290 0.000 2.108 80 M HA -0.104 4.376 4.480 0.000 0.000 0.261 80 M C 2.242 178.549 176.300 0.012 0.000 1.066 80 M CA 1.612 56.774 55.300 -0.230 0.000 1.107 80 M CB -0.800 31.638 32.600 -0.270 0.000 1.356 80 M HN 0.338 nan 8.290 nan 0.000 0.406 81 E N -0.333 119.903 120.200 0.060 0.000 2.152 81 E HA -0.055 4.295 4.350 0.000 0.000 0.192 81 E C 1.979 178.643 176.600 0.105 0.000 0.983 81 E CA 0.934 57.418 56.400 0.139 0.000 0.818 81 E CB 0.089 29.840 29.700 0.085 0.000 0.758 81 E HN 0.473 nan 8.360 nan 0.000 0.467 82 A N 0.542 123.373 122.820 0.018 0.000 1.929 82 A HA -0.097 4.224 4.320 0.000 0.000 0.216 82 A C 2.035 179.602 177.584 -0.028 0.000 1.176 82 A CA 0.735 52.759 52.037 -0.020 0.000 0.628 82 A CB -0.442 18.515 19.000 -0.073 0.000 0.816 82 A HN 0.194 nan 8.150 nan 0.000 0.444 83 L N -1.330 119.853 121.223 -0.066 0.000 2.275 83 L HA -0.174 4.166 4.340 0.000 0.000 0.215 83 L C 2.319 179.133 176.870 -0.094 0.000 1.119 83 L CA 1.044 55.819 54.840 -0.108 0.000 0.790 83 L CB -0.526 41.426 42.059 -0.178 0.000 0.919 83 L HN 0.498 nan 8.230 nan 0.000 0.443 84 H N -0.862 118.187 119.070 -0.034 0.000 2.387 84 H HA -0.110 4.446 4.556 0.000 0.000 0.299 84 H C 2.232 177.570 175.328 0.016 0.000 1.090 84 H CA 1.442 57.487 56.048 -0.006 0.000 1.332 84 H CB -0.081 29.684 29.762 0.005 0.000 1.386 84 H HN 0.319 nan 8.280 nan 0.000 0.516 85 G N -0.510 108.373 108.800 0.139 0.000 2.421 85 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 85 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 85 G C 1.703 176.662 174.900 0.098 0.000 1.143 85 G CA 0.906 46.081 45.100 0.125 0.000 0.784 85 G HN 0.262 nan 8.290 nan 0.000 0.541 86 V N 1.484 121.421 119.914 0.039 0.000 2.453 86 V HA -0.121 3.999 4.120 0.000 0.000 0.247 86 V C 3.202 179.299 176.094 0.005 0.000 1.048 86 V CA 2.401 64.708 62.300 0.011 0.000 1.049 86 V CB -0.436 31.361 31.823 -0.043 0.000 0.672 86 V HN 0.635 nan 8.190 nan 0.000 0.457 87 T N -2.546 112.001 114.554 -0.012 0.000 2.953 87 T HA 0.041 4.392 4.350 0.000 0.000 0.247 87 T C 0.858 175.569 174.700 0.017 0.000 1.029 87 T CA 0.092 62.177 62.100 -0.025 0.000 1.144 87 T CB -0.104 68.714 68.868 -0.082 0.000 0.870 87 T HN 0.366 nan 8.240 nan 0.000 0.446 88 R N 1.589 122.118 120.500 0.048 0.000 2.855 88 R HA -0.021 4.320 4.340 0.000 0.000 0.288 88 R C 0.908 177.248 176.300 0.067 0.000 0.942 88 R CA 0.133 56.281 56.100 0.080 0.000 0.705 88 R CB -1.860 28.489 30.300 0.082 0.000 1.791 88 R HN 0.986 nan 8.270 nan 0.000 0.478 89 G N -0.101 108.750 108.800 0.084 0.000 3.141 89 G HA2 -0.220 3.740 3.960 0.000 0.000 0.205 89 G HA3 -0.220 3.740 3.960 0.000 0.000 0.205 89 G C -0.782 174.143 174.900 0.042 0.000 1.924 89 G CA -0.127 45.014 45.100 0.069 0.000 1.573 89 G HN 0.296 nan 8.290 nan 0.000 0.591 90 E N 0.873 121.079 120.200 0.010 0.000 2.133 90 E HA 0.504 4.854 4.350 0.000 0.000 0.274 90 E C -0.256 176.312 176.600 -0.054 0.000 0.930 90 E CA -0.661 55.731 56.400 -0.014 0.000 0.770 90 E CB 1.583 31.280 29.700 -0.005 0.000 1.104 90 E HN 0.432 nan 8.360 nan 0.000 0.403 91 M N 4.648 124.191 119.600 -0.095 0.000 3.709 91 M HA 0.164 4.644 4.480 0.000 0.000 0.197 91 M C -1.192 175.058 176.300 -0.085 0.000 1.511 91 M CA 0.305 55.523 55.300 -0.137 0.000 1.688 91 M CB -0.488 31.981 32.600 -0.219 0.000 1.109 91 M HN 0.269 nan 8.290 nan 0.000 0.561 92 L N 0.798 121.984 121.223 -0.061 0.000 2.388 92 L HA 0.499 4.839 4.340 0.000 0.000 0.264 92 L C -0.188 176.656 176.870 -0.044 0.000 0.998 92 L CA -0.697 54.118 54.840 -0.041 0.000 0.817 92 L CB 2.157 44.201 42.059 -0.025 0.000 1.338 92 L HN 0.441 nan 8.230 nan 0.000 0.414 93 L N 0.764 121.962 121.223 -0.042 0.000 3.260 93 L HA 0.357 4.698 4.340 0.000 0.000 0.171 93 L C 2.116 178.963 176.870 -0.038 0.000 1.315 93 L CA 0.680 55.490 54.840 -0.049 0.000 0.886 93 L CB -0.690 41.329 42.059 -0.066 0.000 1.431 93 L HN 0.792 nan 8.230 nan 0.000 0.583 94 G N 0.301 109.080 108.800 -0.034 0.000 2.450 94 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 94 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 94 G C 1.599 176.491 174.900 -0.013 0.000 1.130 94 G CA 1.193 46.279 45.100 -0.023 0.000 0.760 94 G HN 0.464 nan 8.290 nan 0.000 0.557 95 S N -0.479 115.216 115.700 -0.009 0.000 2.603 95 S HA 0.274 4.744 4.470 0.000 0.000 0.220 95 S C 1.448 176.044 174.600 -0.007 0.000 0.967 95 S CA 0.088 58.286 58.200 -0.004 0.000 0.920 95 S CB 0.039 63.239 63.200 0.001 0.000 0.773 95 S HN 0.227 nan 8.310 nan 0.000 0.529 96 L N 1.045 122.261 121.223 -0.012 0.000 3.168 96 L HA 0.447 4.788 4.340 0.000 0.000 0.277 96 L C -0.051 176.811 176.870 -0.013 0.000 1.245 96 L CA -0.413 54.420 54.840 -0.011 0.000 1.035 96 L CB 0.373 42.425 42.059 -0.012 0.000 1.399 96 L HN 0.230 nan 8.230 nan 0.000 0.580 97 L N 1.800 123.014 121.223 -0.015 0.000 3.677 97 L HA -0.255 4.085 4.340 0.000 0.000 0.464 97 L C 0.266 177.120 176.870 -0.025 0.000 1.278 97 L CA 1.121 55.950 54.840 -0.017 0.000 0.806 97 L CB -0.896 41.156 42.059 -0.012 0.000 1.610 97 L HN 0.641 nan 8.230 nan 0.000 0.867 98 R N -1.683 118.796 120.500 -0.034 0.000 2.781 98 R HA 0.923 5.263 4.340 0.000 0.000 0.269 98 R C -0.725 175.541 176.300 -0.055 0.000 1.025 98 R CA -0.388 55.683 56.100 -0.048 0.000 0.914 98 R CB 2.085 32.351 30.300 -0.056 0.000 1.236 98 R HN 0.070 nan 8.270 nan 0.000 0.465 99 T N 0.057 114.570 114.554 -0.068 0.000 2.889 99 T HA 0.498 4.848 4.350 0.000 0.000 0.315 99 T C -1.285 173.364 174.700 -0.085 0.000 1.291 99 T CA -0.502 61.556 62.100 -0.071 0.000 1.028 99 T CB 1.784 70.617 68.868 -0.059 0.000 1.235 99 T HN 0.712 nan 8.240 nan 0.000 0.491 100 V N 0.670 120.534 119.914 -0.084 0.000 2.769 100 V HA 1.019 5.139 4.120 0.000 0.000 0.312 100 V C 0.338 176.386 176.094 -0.077 0.000 1.058 100 V CA -0.564 61.682 62.300 -0.090 0.000 0.952 100 V CB 1.685 33.454 31.823 -0.090 0.000 1.019 100 V HN 1.189 nan 8.190 nan 0.000 0.445 101 G N 3.473 112.222 108.800 -0.086 0.000 3.749 101 G HA2 0.601 4.561 3.960 0.000 0.000 0.339 101 G HA3 0.601 4.561 3.960 0.000 0.000 0.339 101 G C -0.893 173.962 174.900 -0.076 0.000 1.513 101 G CA -0.445 44.614 45.100 -0.069 0.000 1.035 101 G HN 0.692 nan 8.290 nan 0.000 0.480 102 L N 1.019 122.221 121.223 -0.036 0.000 2.334 102 L HA 0.662 5.002 4.340 0.000 0.000 0.275 102 L C 0.511 177.416 176.870 0.058 0.000 1.036 102 L CA -1.074 53.761 54.840 -0.009 0.000 0.807 102 L CB 2.099 44.169 42.059 0.017 0.000 1.231 102 L HN 0.377 nan 8.230 nan 0.000 0.438 103 R N 2.377 122.917 120.500 0.067 0.000 2.514 103 R HA 0.642 4.982 4.340 0.000 0.000 0.301 103 R C -1.491 174.884 176.300 0.125 0.000 0.962 103 R CA -0.487 55.645 56.100 0.054 0.000 0.882 103 R CB 1.350 31.691 30.300 0.068 0.000 1.143 103 R HN 0.489 nan 8.270 nan 0.000 0.452 104 F N 1.047 120.994 119.950 -0.005 0.000 2.588 104 F HA 0.880 5.407 4.527 0.000 0.000 0.314 104 F C -1.499 174.287 175.800 -0.023 0.000 1.069 104 F CA -1.141 56.843 58.000 -0.027 0.000 0.931 104 F CB 1.977 40.951 39.000 -0.044 0.000 1.260 104 F HN 0.555 nan 8.300 nan 0.000 0.465 105 A N 2.132 125.050 122.820 0.162 0.000 2.374 105 A HA 0.749 5.069 4.320 0.000 0.000 0.305 105 A C -1.833 175.824 177.584 0.122 0.000 1.053 105 A CA -0.819 51.263 52.037 0.075 0.000 0.726 105 A CB 1.549 20.544 19.000 -0.009 0.000 1.229 105 A HN 0.816 nan 8.150 nan 0.000 0.431 106 V N 3.302 123.294 119.914 0.130 0.000 2.378 106 V HA 0.457 4.577 4.120 0.000 0.000 0.288 106 V C -0.641 175.494 176.094 0.068 0.000 1.016 106 V CA -0.375 61.988 62.300 0.105 0.000 0.840 106 V CB 1.010 32.916 31.823 0.137 0.000 0.994 106 V HN 0.781 nan 8.190 nan 0.000 0.431 107 L N 5.441 126.686 121.223 0.037 0.000 2.329 107 L HA 0.700 5.041 4.340 0.000 0.000 0.279 107 L C -0.131 176.834 176.870 0.158 0.000 1.014 107 L CA -0.077 54.781 54.840 0.029 0.000 0.814 107 L CB 1.506 43.450 42.059 -0.193 0.000 1.257 107 L HN 0.669 nan 8.230 nan 0.000 0.424 108 R N 2.955 123.638 120.500 0.304 0.000 2.628 108 R HA 0.813 5.153 4.340 0.000 0.000 0.288 108 R C -0.886 175.734 176.300 0.534 0.000 0.980 108 R CA -0.122 56.195 56.100 0.363 0.000 0.891 108 R CB 1.867 32.300 30.300 0.221 0.000 1.188 108 R HN 0.843 nan 8.270 nan 0.000 0.450 109 G N 1.847 110.935 108.800 0.481 0.000 2.341 109 G HA2 -0.037 3.923 3.960 0.000 0.000 0.293 109 G HA3 -0.037 3.923 3.960 0.000 0.000 0.293 109 G C -1.923 173.131 174.900 0.256 0.000 1.298 109 G CA -0.902 44.311 45.100 0.189 0.000 0.868 109 G HN 0.484 nan 8.290 nan 0.000 0.540 110 N N 1.352 120.047 118.700 -0.008 0.000 2.462 110 N HA 0.510 5.250 4.740 0.000 0.000 0.242 110 N C -1.511 174.052 175.510 0.089 0.000 1.010 110 N CA -2.191 50.953 53.050 0.157 0.000 0.939 110 N CB 1.811 40.358 38.487 0.101 0.000 1.127 110 N HN 0.186 nan 8.380 nan 0.000 0.509 111 P HA 0.107 nan 4.420 nan 0.000 0.257 111 P C -0.620 176.543 177.300 -0.229 0.000 1.281 111 P CA 0.283 63.410 63.100 0.044 0.000 0.826 111 P CB 0.021 31.682 31.700 -0.066 0.000 1.237 112 Y N -0.509 119.776 120.300 -0.025 0.000 2.618 112 Y HA 0.477 5.027 4.550 0.000 0.000 0.326 112 Y C 2.453 178.363 175.900 0.017 0.000 1.168 112 Y CA -0.096 57.980 58.100 -0.040 0.000 1.269 112 Y CB 0.160 38.562 38.460 -0.097 0.000 1.388 112 Y HN -0.256 nan 8.280 nan 0.000 0.528 113 E N 0.164 120.489 120.200 0.208 0.000 2.008 113 E HA -0.010 4.340 4.350 0.000 0.000 0.191 113 E C 0.911 177.575 176.600 0.107 0.000 0.986 113 E CA 1.164 57.647 56.400 0.138 0.000 0.807 113 E CB -0.979 28.786 29.700 0.109 0.000 0.766 113 E HN 0.528 nan 8.360 nan 0.000 0.450 114 S N 0.355 116.114 115.700 0.098 0.000 2.580 114 S HA 0.343 4.813 4.470 0.000 0.000 0.274 114 S C 0.303 174.946 174.600 0.071 0.000 1.329 114 S CA 0.024 58.263 58.200 0.065 0.000 1.036 114 S CB 1.610 64.836 63.200 0.044 0.000 0.919 114 S HN 0.323 nan 8.310 nan 0.000 0.515 115 E N 1.240 121.470 120.200 0.050 0.000 2.489 115 E HA 0.256 4.606 4.350 0.000 0.000 0.193 115 E C 1.693 178.323 176.600 0.050 0.000 1.057 115 E CA 0.459 56.889 56.400 0.049 0.000 0.866 115 E CB -0.226 29.488 29.700 0.024 0.000 0.916 115 E HN 0.817 nan 8.360 nan 0.000 0.500 116 A N 0.725 123.570 122.820 0.042 0.000 2.168 116 A HA -0.106 4.215 4.320 0.000 0.000 0.215 116 A C 1.665 179.278 177.584 0.048 0.000 1.152 116 A CA 0.735 52.792 52.037 0.032 0.000 0.716 116 A CB -0.030 18.980 19.000 0.016 0.000 0.794 116 A HN 0.055 nan 8.150 nan 0.000 0.465 117 E N -0.286 119.961 120.200 0.079 0.000 2.107 117 E HA 0.162 4.512 4.350 0.000 0.000 0.191 117 E C 1.447 178.214 176.600 0.277 0.000 0.982 117 E CA 0.766 57.252 56.400 0.145 0.000 0.809 117 E CB -0.581 29.151 29.700 0.053 0.000 0.756 117 E HN 0.679 nan 8.360 nan 0.000 0.459 118 G N 1.876 110.811 108.800 0.224 0.000 2.697 118 G HA2 -0.243 3.717 3.960 0.000 0.000 0.240 118 G HA3 -0.243 3.717 3.960 0.000 0.000 0.240 118 G C -0.798 174.305 174.900 0.339 0.000 1.346 118 G CA -0.093 45.125 45.100 0.198 0.000 0.887 118 G HN 0.161 nan 8.290 nan 0.000 0.569 119 D N 0.058 120.588 120.400 0.218 0.000 2.425 119 D HA 0.467 5.107 4.640 0.000 0.000 0.247 119 D C -0.036 176.447 176.300 0.306 0.000 1.147 119 D CA 0.650 54.809 54.000 0.265 0.000 0.879 119 D CB 0.339 41.226 40.800 0.145 0.000 1.179 119 D HN 0.448 nan 8.370 nan 0.000 0.456 120 W N 1.710 123.144 121.300 0.224 0.000 2.719 120 W HA 0.577 5.237 4.660 0.000 0.000 0.352 120 W C -0.166 176.472 176.519 0.199 0.000 1.085 120 W CA -0.885 56.599 57.345 0.232 0.000 1.187 120 W CB 1.032 30.681 29.460 0.315 0.000 1.417 120 W HN 0.142 nan 8.180 nan 0.000 0.557 121 I N 2.270 123.042 120.570 0.337 0.000 2.474 121 I HA 0.711 4.881 4.170 0.000 0.000 0.294 121 I C -0.753 175.478 176.117 0.190 0.000 1.005 121 I CA -0.785 60.644 61.300 0.216 0.000 1.113 121 I CB 1.186 39.253 38.000 0.113 0.000 1.289 121 I HN 0.487 nan 8.210 nan 0.000 0.436 122 A N 7.440 130.339 122.820 0.131 0.000 2.323 122 A HA 0.611 4.931 4.320 0.000 0.000 0.305 122 A C -1.125 176.481 177.584 0.037 0.000 1.275 122 A CA -0.455 51.628 52.037 0.077 0.000 0.804 122 A CB 0.976 19.997 19.000 0.036 0.000 1.152 122 A HN 0.432 nan 8.150 nan 0.000 0.487 123 V N 2.905 122.833 119.914 0.022 0.000 2.368 123 V HA 0.346 4.466 4.120 0.000 0.000 0.266 123 V C 0.311 176.384 176.094 -0.036 0.000 1.045 123 V CA 0.058 62.355 62.300 -0.005 0.000 0.899 123 V CB 0.872 32.669 31.823 -0.042 0.000 1.006 123 V HN 0.827 nan 8.190 nan 0.000 0.470 124 S N 6.634 122.314 115.700 -0.033 0.000 2.454 124 S HA 0.754 5.225 4.470 0.000 0.000 0.306 124 S C -0.525 174.014 174.600 -0.101 0.000 1.100 124 S CA -0.550 57.580 58.200 -0.118 0.000 1.087 124 S CB 1.184 64.317 63.200 -0.112 0.000 1.019 124 S HN 0.518 nan 8.310 nan 0.000 0.480 125 L N 3.722 124.805 121.223 -0.233 0.000 2.356 125 L HA 0.608 4.948 4.340 0.000 0.000 0.277 125 L C -1.174 175.587 176.870 -0.182 0.000 0.996 125 L CA -0.887 53.875 54.840 -0.130 0.000 0.822 125 L CB 1.227 43.219 42.059 -0.110 0.000 1.256 125 L HN 0.676 nan 8.230 nan 0.000 0.413 126 Y N 2.127 122.357 120.300 -0.116 0.000 2.477 126 Y HA 0.869 5.419 4.550 0.000 0.000 0.347 126 Y C -0.025 175.902 175.900 0.045 0.000 0.981 126 Y CA -0.129 57.978 58.100 0.012 0.000 1.033 126 Y CB 2.361 40.896 38.460 0.125 0.000 1.245 126 Y HN 0.679 nan 8.280 nan 0.000 0.455 127 G N 1.692 109.999 108.800 -0.822 0.000 2.452 127 G HA2 0.401 4.361 3.960 0.000 0.000 0.224 127 G HA3 0.401 4.361 3.960 0.000 0.000 0.224 127 G C -1.243 173.361 174.900 -0.492 0.000 1.208 127 G CA -0.252 44.456 45.100 -0.652 0.000 0.946 127 G HN 0.981 nan 8.290 nan 0.000 0.481 128 T N -1.724 112.669 114.554 -0.269 0.000 2.924 128 T HA 0.792 5.143 4.350 0.000 0.000 0.291 128 T C -0.763 173.834 174.700 -0.170 0.000 1.045 128 T CA -0.621 61.362 62.100 -0.194 0.000 1.015 128 T CB 2.287 71.068 68.868 -0.145 0.000 1.103 128 T HN 1.217 nan 8.240 nan 0.000 0.496 129 I N 0.491 120.934 120.570 -0.212 0.000 2.607 129 I HA 0.686 4.857 4.170 0.000 0.000 0.290 129 I C -0.204 175.745 176.117 -0.279 0.000 1.129 129 I CA -0.057 61.109 61.300 -0.222 0.000 1.042 129 I CB 1.427 39.303 38.000 -0.206 0.000 1.242 129 I HN 1.185 nan 8.210 nan 0.000 0.421 130 G N 4.261 112.954 108.800 -0.177 0.000 2.427 130 G HA2 0.588 4.548 3.960 0.000 0.000 0.306 130 G HA3 0.588 4.548 3.960 0.000 0.000 0.306 130 G C -1.368 173.482 174.900 -0.082 0.000 1.280 130 G CA -0.214 44.802 45.100 -0.139 0.000 0.837 130 G HN 0.868 nan 8.290 nan 0.000 0.482 131 A N 0.266 123.052 122.820 -0.056 0.000 2.520 131 A HA 0.546 4.866 4.320 0.000 0.000 0.235 131 A C -0.772 176.790 177.584 -0.037 0.000 1.065 131 A CA 0.178 52.193 52.037 -0.037 0.000 0.764 131 A CB -0.026 18.960 19.000 -0.024 0.000 1.002 131 A HN 0.339 nan 8.150 nan 0.000 0.502 132 P HA -0.130 nan 4.420 nan 0.000 0.216 132 P C 0.077 177.362 177.300 -0.025 0.000 1.150 132 P CA 1.101 64.184 63.100 -0.028 0.000 0.843 132 P CB -0.134 31.553 31.700 -0.022 0.000 0.787 133 I N 0.777 121.335 120.570 -0.020 0.000 2.406 133 I HA 0.015 4.185 4.170 0.000 0.000 0.293 133 I C 0.877 176.981 176.117 -0.020 0.000 1.101 133 I CA -0.171 61.118 61.300 -0.017 0.000 1.334 133 I CB 0.011 38.004 38.000 -0.012 0.000 1.421 133 I HN -0.067 nan 8.210 nan 0.000 0.513 134 K N 5.227 125.614 120.400 -0.022 0.000 2.360 134 K HA 0.533 4.853 4.320 0.000 0.000 0.235 134 K C 0.499 177.086 176.600 -0.021 0.000 1.077 134 K CA -0.613 55.657 56.287 -0.027 0.000 1.035 134 K CB 1.014 33.492 32.500 -0.036 0.000 1.623 134 K HN 0.650 nan 8.250 nan 0.000 0.462 135 G N 2.028 110.818 108.800 -0.016 0.000 2.695 135 G HA2 0.077 4.037 3.960 0.000 0.000 0.205 135 G HA3 0.077 4.037 3.960 0.000 0.000 0.205 135 G C -0.106 174.789 174.900 -0.008 0.000 1.068 135 G CA -0.375 44.719 45.100 -0.010 0.000 0.842 135 G HN 0.358 nan 8.290 nan 0.000 0.628 136 L N 3.108 124.324 121.223 -0.011 0.000 2.415 136 L HA 0.363 4.703 4.340 0.000 0.000 0.269 136 L C 0.243 177.098 176.870 -0.025 0.000 1.244 136 L CA 0.119 54.954 54.840 -0.008 0.000 1.113 136 L CB -0.381 41.673 42.059 -0.007 0.000 1.352 136 L HN 0.482 nan 8.230 nan 0.000 0.433 137 E N 0.923 121.110 120.200 -0.021 0.000 2.390 137 E HA 0.510 4.860 4.350 0.000 0.000 0.280 137 E C -1.331 175.261 176.600 -0.012 0.000 0.992 137 E CA -0.987 55.370 56.400 -0.071 0.000 0.790 137 E CB 1.530 31.179 29.700 -0.085 0.000 1.248 137 E HN 0.443 nan 8.360 nan 0.000 0.447 138 H N -0.435 118.628 119.070 -0.012 0.000 2.771 138 H HA 0.517 5.074 4.556 0.000 0.000 0.367 138 H C -0.700 174.618 175.328 -0.016 0.000 1.172 138 H CA -0.975 55.069 56.048 -0.006 0.000 1.186 138 H CB 1.058 30.823 29.762 0.004 0.000 1.790 138 H HN 0.489 nan 8.280 nan 0.000 0.556 139 E N 0.130 120.445 120.200 0.193 0.000 2.418 139 E HA 0.249 4.599 4.350 0.000 0.000 0.261 139 E C -0.447 176.242 176.600 0.148 0.000 1.070 139 E CA 0.194 56.651 56.400 0.094 0.000 0.931 139 E CB 0.743 30.540 29.700 0.162 0.000 0.954 139 E HN 0.591 nan 8.360 nan 0.000 0.439 140 T N 1.712 116.290 114.554 0.039 0.000 2.909 140 T HA 0.591 4.942 4.350 0.000 0.000 0.299 140 T C -1.961 172.865 174.700 0.211 0.000 1.073 140 T CA -0.601 61.564 62.100 0.108 0.000 0.999 140 T CB 0.527 69.399 68.868 0.006 0.000 1.098 140 T HN 0.384 nan 8.240 nan 0.000 0.477 141 F N 1.944 121.941 119.950 0.078 0.000 2.623 141 F HA 0.630 5.157 4.527 0.000 0.000 0.323 141 F C -0.539 175.313 175.800 0.087 0.000 1.158 141 F CA -0.079 57.997 58.000 0.127 0.000 1.030 141 F CB 1.726 40.834 39.000 0.179 0.000 1.280 141 F HN 0.852 nan 8.300 nan 0.000 0.474 142 G N 3.835 112.449 108.800 -0.311 0.000 2.753 142 G HA2 0.596 4.556 3.960 0.000 0.000 0.297 142 G HA3 0.596 4.556 3.960 0.000 0.000 0.297 142 G C -2.548 172.200 174.900 -0.253 0.000 1.430 142 G CA -0.768 44.248 45.100 -0.141 0.000 1.040 142 G HN 0.614 nan 8.290 nan 0.000 0.530 143 V N 0.708 120.568 119.914 -0.090 0.000 2.577 143 V HA 0.832 4.952 4.120 0.000 0.000 0.303 143 V C 0.427 176.527 176.094 0.011 0.000 1.042 143 V CA -0.383 61.880 62.300 -0.062 0.000 0.872 143 V CB 1.883 33.700 31.823 -0.010 0.000 0.998 143 V HN 1.145 nan 8.190 nan 0.000 0.423 144 G N 4.792 113.597 108.800 0.009 0.000 2.557 144 G HA2 0.761 4.721 3.960 0.000 0.000 0.310 144 G HA3 0.761 4.721 3.960 0.000 0.000 0.310 144 G C -1.035 173.910 174.900 0.075 0.000 1.328 144 G CA -0.439 44.687 45.100 0.044 0.000 0.945 144 G HN 0.604 nan 8.290 nan 0.000 0.494 145 I N 2.411 123.057 120.570 0.126 0.000 2.378 145 I HA 0.368 4.538 4.170 0.000 0.000 0.291 145 I C -0.550 175.734 176.117 0.279 0.000 0.992 145 I CA -0.841 60.585 61.300 0.209 0.000 1.154 145 I CB 2.125 40.262 38.000 0.228 0.000 1.315 145 I HN 0.327 nan 8.210 nan 0.000 0.448 146 N N 4.056 122.914 118.700 0.263 0.000 2.284 146 N HA 0.305 5.045 4.740 0.000 0.000 0.289 146 N C -0.953 174.535 175.510 -0.037 0.000 1.179 146 N CA -0.689 52.438 53.050 0.128 0.000 0.774 146 N CB 1.503 39.975 38.487 -0.024 0.000 1.548 146 N HN 0.507 nan 8.380 nan 0.000 0.473 147 H N 1.700 120.446 119.070 -0.541 0.000 2.722 147 H HA 0.404 4.960 4.556 0.000 0.000 0.328 147 H C -0.261 174.795 175.328 -0.453 0.000 1.067 147 H CA -0.119 55.297 56.048 -1.053 0.000 1.447 147 H CB 0.953 29.813 29.762 -1.503 0.000 1.469 147 H HN 0.518 nan 8.280 nan 0.000 0.544 148 I N 0.000 120.377 120.570 -0.321 0.000 2.984 148 I HA 0.000 4.170 4.170 0.000 0.000 0.288 148 I CA 0.000 61.195 61.300 -0.175 0.000 1.566 148 I CB 0.000 37.964 38.000 -0.061 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494