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 2qxu_1_G DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGASFNFAGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKNLDG GNKVANVVTL DATA SEQUENCE GGANRLTTGK ALPGTDPNQK ILYTSIYSSA DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHIGLLYS SQVNSLIKEG LNGGGQNTN 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 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.327 175.328 -0.002 0.000 0.993 3 H CA 0.000 55.960 56.048 -0.147 0.000 1.023 3 H CB 0.000 29.501 29.762 -0.434 0.000 1.292 4 N N 2.624 121.441 118.700 0.196 0.000 2.444 4 N HA 0.134 4.874 4.740 0.000 0.000 0.255 4 N C -2.388 173.237 175.510 0.191 0.000 1.255 4 N CA -1.456 51.678 53.050 0.141 0.000 0.933 4 N CB 0.420 38.972 38.487 0.109 0.000 1.143 4 N HN 0.310 nan 8.380 nan 0.000 0.453 5 P HA 0.063 nan 4.420 nan 0.000 0.269 5 P C -0.607 176.798 177.300 0.176 0.000 1.209 5 P CA -0.043 63.175 63.100 0.196 0.000 0.776 5 P CB 0.647 32.422 31.700 0.125 0.000 0.876 6 V N 3.879 123.918 119.914 0.209 0.000 2.398 6 V HA 0.246 4.366 4.120 0.000 0.000 0.286 6 V C 0.150 176.305 176.094 0.101 0.000 1.026 6 V CA -0.547 61.816 62.300 0.105 0.000 0.868 6 V CB 1.834 33.663 31.823 0.010 0.000 0.982 6 V HN 0.206 nan 8.190 nan 0.000 0.443 7 V N 6.460 126.395 119.914 0.034 0.000 2.370 7 V HA 0.454 4.574 4.120 0.000 0.000 0.283 7 V C 0.064 176.068 176.094 -0.152 0.000 1.023 7 V CA -0.351 61.972 62.300 0.038 0.000 0.857 7 V CB 1.472 33.337 31.823 0.070 0.000 0.985 7 V HN 0.827 nan 8.190 nan 0.000 0.443 8 M N 5.266 124.673 119.600 -0.321 0.000 2.180 8 M HA 0.532 5.012 4.480 0.000 0.000 0.350 8 M C -0.940 174.972 176.300 -0.646 0.000 1.125 8 M CA -0.587 54.243 55.300 -0.784 0.000 1.031 8 M CB 1.822 33.576 32.600 -1.409 0.000 1.623 8 M HN 0.328 nan 8.290 nan 0.000 0.451 9 V N 3.080 122.751 119.914 -0.404 0.000 2.350 9 V HA 0.253 4.373 4.120 0.000 0.000 0.285 9 V C -0.196 176.075 176.094 0.295 0.000 1.014 9 V CA -0.874 61.371 62.300 -0.091 0.000 0.831 9 V CB 0.475 32.311 31.823 0.022 0.000 1.000 9 V HN 0.907 nan 8.190 nan 0.000 0.433 10 H N 2.854 122.141 119.070 0.361 0.000 2.581 10 H HA 0.774 5.330 4.556 0.000 0.000 0.369 10 H C 0.519 176.025 175.328 0.296 0.000 1.351 10 H CA 0.201 56.456 56.048 0.344 0.000 1.434 10 H CB 0.771 30.622 29.762 0.148 0.000 1.558 10 H HN 0.626 nan 8.280 nan 0.000 0.608 11 G N -0.358 108.754 108.800 0.521 0.000 2.828 11 G HA2 0.403 4.363 3.960 0.000 0.000 0.244 11 G HA3 0.403 4.363 3.960 0.000 0.000 0.244 11 G C -0.365 174.745 174.900 0.351 0.000 1.365 11 G CA -1.217 44.092 45.100 0.349 0.000 1.041 11 G HN 0.717 nan 8.290 nan 0.000 0.560 12 I N 1.266 121.945 120.570 0.182 0.000 2.668 12 I HA 0.208 4.378 4.170 0.000 0.000 0.285 12 I C 1.586 177.771 176.117 0.114 0.000 1.168 12 I CA 1.728 63.098 61.300 0.118 0.000 1.424 12 I CB 0.581 38.612 38.000 0.053 0.000 1.377 12 I HN 0.901 nan 8.210 nan 0.000 0.560 13 G N 4.174 113.021 108.800 0.079 0.000 2.168 13 G HA2 -0.212 3.748 3.960 0.000 0.000 0.263 13 G HA3 -0.212 3.748 3.960 0.000 0.000 0.263 13 G C 0.528 175.402 174.900 -0.042 0.000 0.977 13 G CA 0.112 45.229 45.100 0.029 0.000 0.659 13 G HN 0.993 nan 8.290 nan 0.000 0.533 14 G N -0.900 107.837 108.800 -0.104 0.000 2.525 14 G HA2 0.928 4.888 3.960 0.000 0.000 0.287 14 G HA3 0.928 4.888 3.960 0.000 0.000 0.287 14 G C -0.006 174.391 174.900 -0.837 0.000 1.350 14 G CA 0.455 45.354 45.100 -0.334 0.000 1.039 14 G HN 1.745 nan 8.290 nan 0.000 0.513 15 A N -1.963 120.398 122.820 -0.765 0.000 2.601 15 A HA 0.595 4.915 4.320 0.000 0.000 0.291 15 A C 1.002 178.365 177.584 -0.368 0.000 1.075 15 A CA 0.556 52.204 52.037 -0.649 0.000 0.671 15 A CB 0.592 19.401 19.000 -0.318 0.000 1.277 15 A HN 1.613 nan 8.150 nan 0.000 0.417 16 S N -0.161 115.271 115.700 -0.447 0.000 2.419 16 S HA -0.157 4.313 4.470 0.000 0.000 0.235 16 S C 1.339 175.855 174.600 -0.140 0.000 1.019 16 S CA 2.211 60.263 58.200 -0.246 0.000 0.982 16 S CB -0.804 62.156 63.200 -0.401 0.000 0.789 16 S HN 0.743 nan 8.310 nan 0.000 0.490 17 F N 2.938 122.908 119.950 0.032 0.000 2.333 17 F HA 0.083 4.610 4.527 0.000 0.000 0.300 17 F C 2.150 177.939 175.800 -0.019 0.000 1.083 17 F CA 0.040 58.051 58.000 0.018 0.000 1.395 17 F CB -1.263 37.733 39.000 -0.006 0.000 1.056 17 F HN 0.189 nan 8.300 nan 0.000 0.529 18 N N 0.114 118.797 118.700 -0.028 0.000 2.348 18 N HA -0.168 4.572 4.740 0.000 0.000 0.185 18 N C 1.099 176.313 175.510 -0.494 0.000 1.019 18 N CA 1.025 53.894 53.050 -0.301 0.000 0.880 18 N CB -0.576 37.534 38.487 -0.628 0.000 0.965 18 N HN 0.266 nan 8.380 nan 0.000 0.437 19 F N 0.266 120.167 119.950 -0.082 0.000 2.645 19 F HA 0.360 4.887 4.527 0.000 0.000 0.300 19 F C 1.818 177.603 175.800 -0.026 0.000 1.115 19 F CA -0.533 57.403 58.000 -0.107 0.000 1.355 19 F CB -0.302 38.642 39.000 -0.093 0.000 1.026 19 F HN -0.061 nan 8.300 nan 0.000 0.536 20 A N 0.522 123.442 122.820 0.167 0.000 1.908 20 A HA -0.089 4.231 4.320 0.000 0.000 0.218 20 A C 2.597 180.279 177.584 0.162 0.000 1.181 20 A CA 1.950 54.092 52.037 0.175 0.000 0.627 20 A CB -1.283 17.828 19.000 0.185 0.000 0.818 20 A HN 0.436 nan 8.150 nan 0.000 0.445 21 G N -0.084 108.834 108.800 0.197 0.000 2.404 21 G HA2 -0.123 3.837 3.960 0.000 0.000 0.215 21 G HA3 -0.123 3.837 3.960 0.000 0.000 0.215 21 G C 1.394 176.366 174.900 0.120 0.000 1.174 21 G CA 1.059 46.275 45.100 0.193 0.000 0.780 21 G HN 0.344 nan 8.290 nan 0.000 0.537 22 I N 1.085 121.692 120.570 0.063 0.000 2.226 22 I HA -0.106 4.064 4.170 0.000 0.000 0.245 22 I C 2.519 178.689 176.117 0.088 0.000 1.100 22 I CA 1.211 62.559 61.300 0.080 0.000 1.374 22 I CB -0.913 37.149 38.000 0.102 0.000 1.057 22 I HN 0.215 nan 8.210 nan 0.000 0.413 23 K N 0.768 121.218 120.400 0.082 0.000 2.032 23 K HA -0.166 4.154 4.320 0.000 0.000 0.209 23 K C 2.293 178.919 176.600 0.044 0.000 1.048 23 K CA 1.924 58.235 56.287 0.040 0.000 0.927 23 K CB 0.109 32.646 32.500 0.062 0.000 0.712 23 K HN 0.171 nan 8.250 nan 0.000 0.441 24 S N -0.003 115.746 115.700 0.081 0.000 2.368 24 S HA -0.173 4.297 4.470 0.000 0.000 0.225 24 S C 1.606 176.255 174.600 0.081 0.000 1.030 24 S CA 1.264 59.511 58.200 0.078 0.000 0.999 24 S CB -0.454 62.802 63.200 0.094 0.000 0.844 24 S HN 0.434 nan 8.310 nan 0.000 0.459 25 Y N 2.375 122.675 120.300 0.001 0.000 2.181 25 Y HA -0.068 4.482 4.550 0.000 0.000 0.288 25 Y C 1.819 177.706 175.900 -0.021 0.000 1.146 25 Y CA 1.235 59.329 58.100 -0.010 0.000 1.164 25 Y CB -0.495 37.943 38.460 -0.036 0.000 0.982 25 Y HN 0.137 nan 8.280 nan 0.000 0.515 26 L N -1.142 119.943 121.223 -0.229 0.000 2.093 26 L HA -0.196 4.144 4.340 0.000 0.000 0.208 26 L C 2.384 179.238 176.870 -0.028 0.000 1.085 26 L CA 1.035 55.662 54.840 -0.356 0.000 0.755 26 L CB -0.765 40.989 42.059 -0.510 0.000 0.904 26 L HN 0.130 nan 8.230 nan 0.000 0.435 27 V N 0.040 119.957 119.914 0.005 0.000 2.343 27 V HA -0.282 3.838 4.120 0.000 0.000 0.247 27 V C 2.707 178.823 176.094 0.037 0.000 1.051 27 V CA 2.081 64.423 62.300 0.070 0.000 1.036 27 V CB -0.562 31.288 31.823 0.046 0.000 0.654 27 V HN 0.651 nan 8.190 nan 0.000 0.451 28 S N -0.583 115.099 115.700 -0.030 0.000 2.442 28 S HA -0.196 4.274 4.470 0.000 0.000 0.236 28 S C 1.649 176.215 174.600 -0.056 0.000 1.007 28 S CA 0.974 59.150 58.200 -0.039 0.000 0.965 28 S CB -0.262 62.910 63.200 -0.047 0.000 0.773 28 S HN 0.597 nan 8.310 nan 0.000 0.504 29 Q N 0.358 120.109 119.800 -0.080 0.000 2.280 29 Q HA 0.333 4.673 4.340 0.000 0.000 0.201 29 Q C 1.343 177.439 176.000 0.161 0.000 0.890 29 Q CA 0.652 56.462 55.803 0.012 0.000 0.947 29 Q CB 0.520 29.209 28.738 -0.081 0.000 1.081 29 Q HN 0.792 nan 8.270 nan 0.000 0.502 30 G N -0.759 108.126 108.800 0.142 0.000 2.211 30 G HA2 -0.161 3.799 3.960 0.000 0.000 0.201 30 G HA3 -0.161 3.799 3.960 0.000 0.000 0.201 30 G C -0.263 174.692 174.900 0.092 0.000 0.997 30 G CA -0.624 44.524 45.100 0.080 0.000 0.652 30 G HN 0.192 nan 8.290 nan 0.000 0.500 31 W N 1.975 123.270 121.300 -0.008 0.000 2.218 31 W HA 0.573 5.233 4.660 0.000 0.000 0.326 31 W C 0.359 176.886 176.519 0.013 0.000 1.276 31 W CA 0.139 57.482 57.345 -0.003 0.000 1.210 31 W CB 1.202 30.573 29.460 -0.148 0.000 1.143 31 W HN 0.108 nan 8.180 nan 0.000 0.563 32 S N 2.751 118.574 115.700 0.204 0.000 2.481 32 S HA 0.012 4.482 4.470 0.000 0.000 0.276 32 S C 1.183 175.844 174.600 0.102 0.000 1.247 32 S CA -0.531 57.738 58.200 0.115 0.000 1.053 32 S CB 1.343 64.590 63.200 0.077 0.000 0.925 32 S HN 0.435 nan 8.310 nan 0.000 0.491 33 R N 2.786 123.321 120.500 0.059 0.000 2.117 33 R HA -0.146 4.194 4.340 0.000 0.000 0.243 33 R C 0.656 176.932 176.300 -0.039 0.000 1.143 33 R CA 1.796 57.907 56.100 0.019 0.000 0.968 33 R CB -0.257 30.049 30.300 0.011 0.000 0.863 33 R HN 0.565 nan 8.270 nan 0.000 0.444 34 D N -0.077 120.299 120.400 -0.039 0.000 2.349 34 D HA -0.034 4.606 4.640 0.000 0.000 0.224 34 D C 0.316 176.533 176.300 -0.138 0.000 1.029 34 D CA 0.555 54.492 54.000 -0.105 0.000 0.879 34 D CB 0.330 41.101 40.800 -0.049 0.000 0.906 34 D HN 0.195 nan 8.370 nan 0.000 0.528 35 K N 0.332 120.712 120.400 -0.034 0.000 2.478 35 K HA 0.255 4.575 4.320 0.000 0.000 0.205 35 K C 0.172 176.866 176.600 0.156 0.000 1.033 35 K CA -0.139 56.220 56.287 0.121 0.000 1.091 35 K CB 1.470 34.081 32.500 0.185 0.000 0.844 35 K HN 0.103 nan 8.250 nan 0.000 0.507 36 L N 1.661 122.850 121.223 -0.057 0.000 2.316 36 L HA 0.414 4.754 4.340 0.000 0.000 0.280 36 L C -0.992 175.812 176.870 -0.110 0.000 1.006 36 L CA -0.965 53.877 54.840 0.002 0.000 0.836 36 L CB 0.562 42.608 42.059 -0.022 0.000 1.221 36 L HN -0.042 nan 8.230 nan 0.000 0.418 37 Y N 1.750 122.068 120.300 0.030 0.000 2.446 37 Y HA 0.719 5.269 4.550 0.000 0.000 0.338 37 Y C 0.284 176.214 175.900 0.050 0.000 1.055 37 Y CA -0.909 57.259 58.100 0.113 0.000 1.101 37 Y CB 2.126 40.702 38.460 0.192 0.000 1.221 37 Y HN 0.529 nan 8.280 nan 0.000 0.460 38 A N 2.399 125.317 122.820 0.164 0.000 2.335 38 A HA 0.629 4.949 4.320 0.000 0.000 0.304 38 A C -1.205 176.158 177.584 -0.368 0.000 1.118 38 A CA -0.741 51.219 52.037 -0.129 0.000 0.757 38 A CB 0.978 19.944 19.000 -0.057 0.000 1.188 38 A HN 0.629 nan 8.150 nan 0.000 0.460 39 V N 1.995 121.428 119.914 -0.800 0.000 2.953 39 V HA 0.396 4.516 4.120 0.000 0.000 0.304 39 V C -0.690 174.924 176.094 -0.800 0.000 1.073 39 V CA -0.267 61.263 62.300 -1.283 0.000 1.064 39 V CB 1.473 32.299 31.823 -1.661 0.000 1.047 39 V HN 0.854 nan 8.190 nan 0.000 0.478 40 D N 3.876 123.860 120.400 -0.693 0.000 2.549 40 D HA 0.334 4.974 4.640 0.000 0.000 0.251 40 D C -1.176 174.954 176.300 -0.283 0.000 1.153 40 D CA 0.015 53.821 54.000 -0.324 0.000 0.861 40 D CB 1.479 42.168 40.800 -0.186 0.000 1.207 40 D HN 0.315 nan 8.370 nan 0.000 0.543 41 F N 2.246 122.243 119.950 0.079 0.000 2.404 41 F HA 0.219 4.746 4.527 0.000 0.000 0.339 41 F C 1.660 177.463 175.800 0.004 0.000 1.105 41 F CA -1.082 56.850 58.000 -0.114 0.000 1.087 41 F CB 0.754 39.576 39.000 -0.296 0.000 1.143 41 F HN 0.473 nan 8.300 nan 0.000 0.491 42 W N 0.152 121.577 121.300 0.208 0.000 2.658 42 W HA 0.028 4.688 4.660 0.000 0.000 0.263 42 W C -0.027 176.556 176.519 0.106 0.000 1.274 42 W CA 0.104 57.521 57.345 0.120 0.000 1.343 42 W CB -0.464 29.040 29.460 0.073 0.000 1.106 42 W HN 0.363 nan 8.180 nan 0.000 0.615 43 D N 2.884 123.004 120.400 -0.466 0.000 2.344 43 D HA 0.033 4.673 4.640 0.000 0.000 0.253 43 D C 1.200 177.435 176.300 -0.108 0.000 1.255 43 D CA 0.196 53.948 54.000 -0.413 0.000 0.894 43 D CB 1.035 41.326 40.800 -0.849 0.000 1.067 43 D HN 0.053 nan 8.370 nan 0.000 0.492 44 K N 1.602 122.017 120.400 0.024 0.000 2.442 44 K HA -0.078 4.242 4.320 0.000 0.000 0.198 44 K C 1.456 178.065 176.600 0.015 0.000 1.042 44 K CA 0.988 57.304 56.287 0.048 0.000 0.958 44 K CB -0.112 32.428 32.500 0.068 0.000 0.766 44 K HN 0.450 nan 8.250 nan 0.000 0.474 45 T N -2.609 111.926 114.554 -0.031 0.000 3.086 45 T HA 0.177 4.527 4.350 0.000 0.000 0.250 45 T C 1.260 175.903 174.700 -0.095 0.000 1.074 45 T CA 0.245 62.319 62.100 -0.044 0.000 0.988 45 T CB 0.241 69.086 68.868 -0.039 0.000 0.988 45 T HN 0.287 nan 8.240 nan 0.000 0.530 46 G N 2.899 111.606 108.800 -0.155 0.000 2.356 46 G HA2 -0.267 3.693 3.960 0.000 0.000 0.296 46 G HA3 -0.267 3.693 3.960 0.000 0.000 0.296 46 G C 0.217 174.931 174.900 -0.310 0.000 1.022 46 G CA 0.483 45.427 45.100 -0.261 0.000 0.961 46 G HN 1.199 nan 8.290 nan 0.000 0.510 47 T N -2.393 111.983 114.554 -0.297 0.000 2.900 47 T HA 0.290 4.640 4.350 0.000 0.000 0.307 47 T C 1.546 176.017 174.700 -0.382 0.000 1.065 47 T CA 0.261 62.203 62.100 -0.263 0.000 1.105 47 T CB 1.018 69.791 68.868 -0.158 0.000 0.979 47 T HN 0.094 nan 8.240 nan 0.000 0.544 48 N N 0.568 119.019 118.700 -0.414 0.000 2.142 48 N HA -0.108 4.632 4.740 0.000 0.000 0.186 48 N C 1.384 176.500 175.510 -0.657 0.000 1.023 48 N CA 1.216 53.855 53.050 -0.686 0.000 0.852 48 N CB -0.869 36.971 38.487 -1.079 0.000 0.998 48 N HN 0.808 nan 8.380 nan 0.000 0.424 49 Y N 2.125 122.113 120.300 -0.521 0.000 2.151 49 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 49 Y C 1.773 177.574 175.900 -0.164 0.000 1.166 49 Y CA 1.640 59.584 58.100 -0.260 0.000 1.163 49 Y CB -0.368 38.008 38.460 -0.141 0.000 0.974 49 Y HN 0.066 nan 8.280 nan 0.000 0.511 50 N N -0.120 118.316 118.700 -0.440 0.000 2.305 50 N HA -0.102 4.638 4.740 0.000 0.000 0.179 50 N C 1.265 176.460 175.510 -0.525 0.000 1.019 50 N CA 1.161 53.886 53.050 -0.542 0.000 0.869 50 N CB -0.408 37.670 38.487 -0.682 0.000 1.000 50 N HN 0.384 nan 8.380 nan 0.000 0.431 51 N N 0.663 118.983 118.700 -0.633 0.000 2.300 51 N HA -0.003 4.737 4.740 0.000 0.000 0.179 51 N C 1.808 177.078 175.510 -0.399 0.000 1.016 51 N CA 0.800 53.368 53.050 -0.803 0.000 0.876 51 N CB -0.667 36.912 38.487 -1.513 0.000 0.979 51 N HN 0.225 nan 8.380 nan 0.000 0.432 52 G N 2.044 110.711 108.800 -0.222 0.000 2.514 52 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 52 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 52 G C -0.736 174.227 174.900 0.104 0.000 1.198 52 G CA 0.757 45.919 45.100 0.104 0.000 0.780 52 G HN 0.334 nan 8.290 nan 0.000 0.565 53 P HA -0.024 nan 4.420 nan 0.000 0.216 53 P C 2.123 179.474 177.300 0.085 0.000 1.150 53 P CA 0.776 63.926 63.100 0.084 0.000 0.837 53 P CB -0.074 31.654 31.700 0.047 0.000 0.786 54 V N -0.473 119.499 119.914 0.096 0.000 2.343 54 V HA -0.206 3.914 4.120 0.000 0.000 0.247 54 V C 2.340 178.521 176.094 0.146 0.000 1.051 54 V CA 1.550 63.951 62.300 0.168 0.000 1.036 54 V CB -1.191 30.790 31.823 0.263 0.000 0.654 54 V HN 0.070 nan 8.190 nan 0.000 0.451 55 L N 0.034 121.339 121.223 0.137 0.000 2.093 55 L HA -0.083 4.257 4.340 0.000 0.000 0.208 55 L C 2.601 179.323 176.870 -0.246 0.000 1.085 55 L CA 2.295 57.118 54.840 -0.028 0.000 0.755 55 L CB -0.771 41.251 42.059 -0.062 0.000 0.904 55 L HN 0.322 nan 8.230 nan 0.000 0.435 56 S N -0.456 115.112 115.700 -0.220 0.000 2.353 56 S HA -0.219 4.251 4.470 0.000 0.000 0.222 56 S C 2.203 176.806 174.600 0.005 0.000 1.035 56 S CA 1.452 59.583 58.200 -0.114 0.000 1.025 56 S CB -0.233 63.063 63.200 0.159 0.000 0.902 56 S HN 0.556 nan 8.310 nan 0.000 0.440 57 R N -0.881 119.649 120.500 0.050 0.000 2.096 57 R HA -0.042 4.298 4.340 0.000 0.000 0.235 57 R C 2.125 178.452 176.300 0.046 0.000 1.127 57 R CA 1.580 57.715 56.100 0.059 0.000 0.968 57 R CB -0.570 29.779 30.300 0.083 0.000 0.861 57 R HN 0.511 nan 8.270 nan 0.000 0.440 58 F N 1.087 120.980 119.950 -0.094 0.000 2.102 58 F HA -0.199 4.328 4.527 0.000 0.000 0.298 58 F C 2.147 177.845 175.800 -0.170 0.000 1.105 58 F CA 1.274 59.197 58.000 -0.128 0.000 1.239 58 F CB -0.228 38.676 39.000 -0.159 0.000 0.991 58 F HN -0.288 nan 8.300 nan 0.000 0.474 59 V N 0.045 119.929 119.914 -0.049 0.000 2.343 59 V HA -0.314 3.806 4.120 0.000 0.000 0.247 59 V C 2.312 178.322 176.094 -0.139 0.000 1.051 59 V CA 2.077 64.306 62.300 -0.118 0.000 1.036 59 V CB -0.780 31.019 31.823 -0.041 0.000 0.654 59 V HN 0.339 nan 8.190 nan 0.000 0.451 60 Q N 0.618 120.375 119.800 -0.072 0.000 2.124 60 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 60 Q C 2.182 178.105 176.000 -0.129 0.000 0.977 60 Q CA 1.962 57.730 55.803 -0.058 0.000 0.850 60 Q CB -0.410 28.324 28.738 -0.008 0.000 0.901 60 Q HN 0.622 nan 8.270 nan 0.000 0.429 61 K N -1.109 119.171 120.400 -0.200 0.000 2.057 61 K HA -0.074 4.246 4.320 0.000 0.000 0.206 61 K C 1.802 178.192 176.600 -0.350 0.000 1.050 61 K CA 1.249 57.386 56.287 -0.250 0.000 0.935 61 K CB 0.025 32.346 32.500 -0.298 0.000 0.715 61 K HN 0.130 nan 8.250 nan 0.000 0.439 62 V N 1.722 121.316 119.914 -0.533 0.000 2.358 62 V HA -0.240 3.880 4.120 0.000 0.000 0.246 62 V C 2.258 178.142 176.094 -0.350 0.000 1.047 62 V CA 1.492 63.389 62.300 -0.672 0.000 1.035 62 V CB -0.325 30.962 31.823 -0.895 0.000 0.658 62 V HN 0.319 nan 8.190 nan 0.000 0.452 63 L N -0.274 120.811 121.223 -0.230 0.000 2.017 63 L HA -0.180 4.160 4.340 0.000 0.000 0.208 63 L C 2.410 179.223 176.870 -0.095 0.000 1.073 63 L CA 1.649 56.415 54.840 -0.123 0.000 0.745 63 L CB -0.791 41.222 42.059 -0.076 0.000 0.894 63 L HN 0.338 nan 8.230 nan 0.000 0.432 64 D N 0.106 120.446 120.400 -0.100 0.000 2.117 64 D HA -0.170 4.470 4.640 0.000 0.000 0.197 64 D C 2.079 178.342 176.300 -0.062 0.000 0.987 64 D CA 1.208 55.166 54.000 -0.069 0.000 0.829 64 D CB -0.112 40.649 40.800 -0.065 0.000 0.961 64 D HN 0.424 nan 8.370 nan 0.000 0.460 65 E N -0.271 119.878 120.200 -0.085 0.000 2.274 65 E HA -0.080 4.270 4.350 0.000 0.000 0.194 65 E C 1.826 178.418 176.600 -0.014 0.000 0.996 65 E CA 1.293 57.666 56.400 -0.045 0.000 0.840 65 E CB 0.054 29.728 29.700 -0.043 0.000 0.772 65 E HN 0.376 nan 8.360 nan 0.000 0.491 66 T N -4.025 110.511 114.554 -0.030 0.000 2.990 66 T HA 0.284 4.634 4.350 0.000 0.000 0.249 66 T C 1.639 176.336 174.700 -0.005 0.000 1.039 66 T CA 0.388 62.491 62.100 0.004 0.000 1.036 66 T CB 0.783 69.661 68.868 0.017 0.000 0.994 66 T HN 0.225 nan 8.240 nan 0.000 0.489 67 G N 1.692 110.480 108.800 -0.021 0.000 2.179 67 G HA2 -0.071 3.889 3.960 0.000 0.000 0.260 67 G HA3 -0.071 3.889 3.960 0.000 0.000 0.260 67 G C 0.365 175.256 174.900 -0.015 0.000 0.977 67 G CA 0.035 45.125 45.100 -0.016 0.000 0.641 67 G HN 1.197 nan 8.290 nan 0.000 0.533 68 A N -0.313 122.497 122.820 -0.016 0.000 2.386 68 A HA 0.678 4.998 4.320 0.000 0.000 0.248 68 A C 1.287 178.863 177.584 -0.014 0.000 1.082 68 A CA 1.095 53.127 52.037 -0.010 0.000 0.789 68 A CB 0.357 19.355 19.000 -0.003 0.000 1.025 68 A HN 0.377 nan 8.150 nan 0.000 0.490 69 K N 0.214 120.610 120.400 -0.008 0.000 2.137 69 K HA 0.018 4.338 4.320 0.000 0.000 0.202 69 K C 0.296 176.893 176.600 -0.004 0.000 1.052 69 K CA 1.355 57.637 56.287 -0.008 0.000 0.961 69 K CB -0.003 32.493 32.500 -0.007 0.000 0.741 69 K HN 0.806 nan 8.250 nan 0.000 0.452 70 K N -0.242 120.159 120.400 0.002 0.000 2.522 70 K HA 0.463 4.783 4.320 0.000 0.000 0.275 70 K C -0.793 175.818 176.600 0.018 0.000 1.006 70 K CA -1.070 55.222 56.287 0.009 0.000 0.890 70 K CB 2.027 34.532 32.500 0.008 0.000 1.475 70 K HN -0.138 nan 8.250 nan 0.000 0.441 71 V N -2.113 117.817 119.914 0.028 0.000 3.046 71 V HA 0.593 4.713 4.120 0.000 0.000 0.316 71 V C -1.232 174.889 176.094 0.045 0.000 1.104 71 V CA -0.757 61.564 62.300 0.036 0.000 1.006 71 V CB 1.786 33.620 31.823 0.018 0.000 1.058 71 V HN 0.774 nan 8.190 nan 0.000 0.440 72 D N 1.140 121.574 120.400 0.056 0.000 2.228 72 D HA 0.727 5.367 4.640 0.000 0.000 0.247 72 D C -0.670 175.639 176.300 0.015 0.000 0.995 72 D CA -0.062 53.962 54.000 0.039 0.000 0.903 72 D CB 2.212 43.057 40.800 0.076 0.000 1.205 72 D HN 0.660 nan 8.370 nan 0.000 0.459 73 I N 0.681 121.244 120.570 -0.010 0.000 2.545 73 I HA 0.319 4.489 4.170 0.000 0.000 0.292 73 I C -0.828 175.260 176.117 -0.049 0.000 1.040 73 I CA -0.990 60.293 61.300 -0.028 0.000 1.068 73 I CB 2.381 40.390 38.000 0.015 0.000 1.251 73 I HN -0.094 nan 8.210 nan 0.000 0.424 74 V N 5.045 124.895 119.914 -0.106 0.000 2.407 74 V HA 0.713 4.833 4.120 0.000 0.000 0.291 74 V C -0.044 176.015 176.094 -0.058 0.000 1.018 74 V CA -0.423 61.827 62.300 -0.083 0.000 0.842 74 V CB 1.393 33.126 31.823 -0.149 0.000 0.996 74 V HN 0.811 nan 8.190 nan 0.000 0.426 75 A N 3.678 126.547 122.820 0.082 0.000 2.365 75 A HA 0.786 5.106 4.320 0.000 0.000 0.318 75 A C -0.918 176.825 177.584 0.265 0.000 1.091 75 A CA -0.561 51.578 52.037 0.170 0.000 0.763 75 A CB 1.335 20.408 19.000 0.122 0.000 1.248 75 A HN 0.898 nan 8.150 nan 0.000 0.442 76 H N 1.790 120.996 119.070 0.227 0.000 2.495 76 H HA 0.529 5.085 4.556 0.000 0.000 0.348 76 H C 0.828 176.205 175.328 0.082 0.000 1.113 76 H CA 0.747 56.859 56.048 0.106 0.000 1.195 76 H CB 1.787 31.553 29.762 0.005 0.000 1.521 76 H HN 1.093 nan 8.280 nan 0.000 0.509 77 S N 2.856 118.265 115.700 -0.485 0.000 4.110 77 S HA -0.394 4.076 4.470 0.000 0.000 0.573 77 S C 1.704 176.273 174.600 -0.051 0.000 1.936 77 S CA 2.161 60.221 58.200 -0.233 0.000 4.227 77 S CB -0.951 62.159 63.200 -0.149 0.000 0.327 77 S HN 0.801 nan 8.310 nan 0.000 0.532 78 M N 2.370 121.969 119.600 -0.003 0.000 2.346 78 M HA 0.091 4.571 4.480 0.000 0.000 0.263 78 M C 1.819 178.109 176.300 -0.018 0.000 1.064 78 M CA 2.490 57.775 55.300 -0.024 0.000 1.083 78 M CB -1.153 31.426 32.600 -0.034 0.000 1.399 78 M HN 0.596 nan 8.290 nan 0.000 0.435 79 G N -1.103 107.729 108.800 0.054 0.000 2.448 79 G HA2 -0.139 3.821 3.960 0.000 0.000 0.219 79 G HA3 -0.139 3.821 3.960 0.000 0.000 0.219 79 G C 1.482 176.427 174.900 0.074 0.000 1.127 79 G CA 0.704 45.859 45.100 0.091 0.000 0.766 79 G HN 0.619 nan 8.290 nan 0.000 0.552 80 G N 0.980 109.815 108.800 0.058 0.000 2.402 80 G HA2 0.087 4.047 3.960 0.000 0.000 0.216 80 G HA3 0.087 4.047 3.960 0.000 0.000 0.216 80 G C 2.017 176.952 174.900 0.059 0.000 1.162 80 G CA 1.391 46.532 45.100 0.068 0.000 0.777 80 G HN 0.585 nan 8.290 nan 0.000 0.539 81 A N 1.414 124.243 122.820 0.014 0.000 1.898 81 A HA -0.081 4.239 4.320 0.000 0.000 0.216 81 A C 2.279 179.885 177.584 0.037 0.000 1.181 81 A CA 1.844 53.885 52.037 0.007 0.000 0.620 81 A CB -0.434 18.537 19.000 -0.047 0.000 0.819 81 A HN 0.336 nan 8.150 nan 0.000 0.442 82 N N -0.112 118.578 118.700 -0.018 0.000 2.166 82 N HA -0.105 4.635 4.740 0.000 0.000 0.186 82 N C 1.704 177.299 175.510 0.142 0.000 1.019 82 N CA 1.919 54.951 53.050 -0.029 0.000 0.856 82 N CB -0.878 37.481 38.487 -0.213 0.000 0.993 82 N HN 0.486 nan 8.380 nan 0.000 0.426 83 T N 1.810 116.453 114.554 0.150 0.000 2.737 83 T HA 0.037 4.387 4.350 0.000 0.000 0.265 83 T C 2.139 176.998 174.700 0.265 0.000 1.038 83 T CA 0.570 62.808 62.100 0.231 0.000 1.144 83 T CB -0.207 68.773 68.868 0.187 0.000 0.866 83 T HN 0.125 nan 8.240 nan 0.000 0.434 84 L N -0.330 121.016 121.223 0.206 0.000 2.083 84 L HA -0.076 4.264 4.340 0.000 0.000 0.209 84 L C 2.350 179.320 176.870 0.166 0.000 1.083 84 L CA 1.334 56.279 54.840 0.175 0.000 0.752 84 L CB -0.500 41.629 42.059 0.117 0.000 0.899 84 L HN 0.289 nan 8.230 nan 0.000 0.433 85 Y N -0.462 119.882 120.300 0.072 0.000 2.181 85 Y HA -0.358 4.192 4.550 0.000 0.000 0.288 85 Y C 2.649 178.613 175.900 0.106 0.000 1.146 85 Y CA 1.676 59.812 58.100 0.060 0.000 1.164 85 Y CB -0.441 38.039 38.460 0.032 0.000 0.982 85 Y HN 0.177 nan 8.280 nan 0.000 0.515 86 Y N 0.479 120.838 120.300 0.098 0.000 2.165 86 Y HA -0.272 4.278 4.550 0.000 0.000 0.286 86 Y C 2.048 177.926 175.900 -0.036 0.000 1.155 86 Y CA 1.927 60.041 58.100 0.024 0.000 1.164 86 Y CB -0.769 37.742 38.460 0.085 0.000 0.978 86 Y HN 0.209 nan 8.280 nan 0.000 0.513 87 I N 0.091 120.568 120.570 -0.155 0.000 2.286 87 I HA -0.241 3.929 4.170 0.000 0.000 0.245 87 I C 2.602 178.613 176.117 -0.177 0.000 1.104 87 I CA 1.579 62.733 61.300 -0.243 0.000 1.397 87 I CB -0.402 37.568 38.000 -0.050 0.000 1.072 87 I HN 0.150 nan 8.210 nan 0.000 0.417 88 K N 0.940 121.263 120.400 -0.128 0.000 2.007 88 K HA -0.113 4.207 4.320 0.000 0.000 0.206 88 K C 1.613 178.095 176.600 -0.197 0.000 1.047 88 K CA 1.492 57.700 56.287 -0.131 0.000 0.937 88 K CB 0.110 32.558 32.500 -0.087 0.000 0.718 88 K HN 0.260 nan 8.250 nan 0.000 0.438 89 N N -0.086 118.408 118.700 -0.344 0.000 2.322 89 N HA 0.101 4.841 4.740 0.000 0.000 0.181 89 N C 0.921 176.266 175.510 -0.276 0.000 1.088 89 N CA 0.237 53.070 53.050 -0.361 0.000 0.885 89 N CB 0.616 38.742 38.487 -0.602 0.000 1.013 89 N HN 0.132 nan 8.380 nan 0.000 0.472 90 L N 0.613 121.681 121.223 -0.258 0.000 2.783 90 L HA 0.231 4.571 4.340 0.000 0.000 0.205 90 L C 0.769 177.552 176.870 -0.145 0.000 1.985 90 L CA -0.475 54.296 54.840 -0.115 0.000 2.546 90 L CB 0.141 42.240 42.059 0.066 0.000 2.829 90 L HN -0.014 nan 8.230 nan 0.000 0.614 91 D N -0.557 119.775 120.400 -0.113 0.000 2.427 91 D HA 0.037 4.677 4.640 0.000 0.000 0.224 91 D C 1.145 177.223 176.300 -0.370 0.000 1.157 91 D CA 0.180 54.091 54.000 -0.148 0.000 0.828 91 D CB 0.323 41.120 40.800 -0.005 0.000 0.974 91 D HN 0.565 nan 8.370 nan 0.000 0.498 92 G N 0.706 108.959 108.800 -0.913 0.000 2.572 92 G HA2 -0.042 3.918 3.960 0.000 0.000 0.216 92 G HA3 -0.042 3.918 3.960 0.000 0.000 0.216 92 G C 1.546 176.160 174.900 -0.477 0.000 1.133 92 G CA 0.361 44.717 45.100 -1.240 0.000 0.791 92 G HN 0.386 nan 8.290 nan 0.000 0.538 93 G N 1.709 110.316 108.800 -0.321 0.000 2.507 93 G HA2 -0.289 3.671 3.960 0.000 0.000 0.221 93 G HA3 -0.289 3.671 3.960 0.000 0.000 0.221 93 G C 1.324 176.159 174.900 -0.110 0.000 1.119 93 G CA 1.397 46.397 45.100 -0.167 0.000 0.751 93 G HN 0.646 nan 8.290 nan 0.000 0.574 94 N N -1.252 117.385 118.700 -0.105 0.000 2.291 94 N HA 0.171 4.911 4.740 0.000 0.000 0.244 94 N C 0.726 176.209 175.510 -0.045 0.000 1.216 94 N CA -0.225 52.789 53.050 -0.061 0.000 0.879 94 N CB 0.444 38.904 38.487 -0.045 0.000 1.167 94 N HN 0.259 nan 8.380 nan 0.000 0.515 95 K N -0.266 120.103 120.400 -0.053 0.000 2.477 95 K HA 0.280 4.600 4.320 0.000 0.000 0.208 95 K C -0.628 175.987 176.600 0.024 0.000 1.117 95 K CA -0.016 56.270 56.287 -0.001 0.000 1.039 95 K CB 1.782 34.310 32.500 0.045 0.000 0.937 95 K HN -0.053 nan 8.250 nan 0.000 0.570 96 V N 0.742 120.652 119.914 -0.007 0.000 2.540 96 V HA 0.407 4.527 4.120 0.000 0.000 0.302 96 V C 0.310 176.381 176.094 -0.038 0.000 1.035 96 V CA -0.478 61.822 62.300 0.001 0.000 0.873 96 V CB 1.539 33.364 31.823 0.003 0.000 0.992 96 V HN 0.182 nan 8.190 nan 0.000 0.428 97 A N 3.986 126.789 122.820 -0.029 0.000 1.997 97 A HA 0.370 4.690 4.320 0.000 0.000 0.214 97 A C 0.707 178.245 177.584 -0.076 0.000 1.458 97 A CA 0.257 52.272 52.037 -0.036 0.000 0.692 97 A CB 0.077 19.078 19.000 0.003 0.000 1.145 97 A HN 0.682 nan 8.150 nan 0.000 0.515 98 N N -0.056 118.612 118.700 -0.053 0.000 2.372 98 N HA 0.522 5.263 4.740 0.000 0.000 0.291 98 N C -1.558 173.884 175.510 -0.112 0.000 1.024 98 N CA -0.065 52.940 53.050 -0.076 0.000 0.873 98 N CB 2.223 40.714 38.487 0.008 0.000 1.206 98 N HN 0.057 nan 8.380 nan 0.000 0.486 99 V N 2.017 121.809 119.914 -0.204 0.000 2.540 99 V HA 0.469 4.589 4.120 0.000 0.000 0.302 99 V C -0.317 175.756 176.094 -0.035 0.000 1.035 99 V CA -0.719 61.485 62.300 -0.160 0.000 0.873 99 V CB 2.148 33.762 31.823 -0.347 0.000 0.992 99 V HN 0.319 nan 8.190 nan 0.000 0.428 100 V N 3.802 123.726 119.914 0.018 0.000 2.531 100 V HA 0.627 4.747 4.120 0.000 0.000 0.301 100 V C 0.062 176.204 176.094 0.080 0.000 1.034 100 V CA -0.482 61.849 62.300 0.052 0.000 0.865 100 V CB 2.256 34.089 31.823 0.017 0.000 0.995 100 V HN 1.001 nan 8.190 nan 0.000 0.424 101 T N 3.182 117.801 114.554 0.109 0.000 2.888 101 T HA 0.827 5.177 4.350 0.000 0.000 0.284 101 T C -0.801 173.954 174.700 0.092 0.000 1.017 101 T CA -0.711 61.455 62.100 0.110 0.000 1.022 101 T CB 1.530 70.469 68.868 0.117 0.000 1.013 101 T HN 0.379 nan 8.240 nan 0.000 0.465 102 L N 2.542 123.817 121.223 0.087 0.000 2.345 102 L HA 0.617 4.957 4.340 0.000 0.000 0.274 102 L C 1.200 178.047 176.870 -0.038 0.000 0.999 102 L CA -0.928 53.953 54.840 0.068 0.000 0.849 102 L CB 1.184 43.335 42.059 0.153 0.000 1.220 102 L HN 1.167 nan 8.230 nan 0.000 0.422 103 G N 2.188 110.996 108.800 0.013 0.000 2.305 103 G HA2 -0.233 3.727 3.960 0.000 0.000 0.287 103 G HA3 -0.233 3.727 3.960 0.000 0.000 0.287 103 G C 0.583 175.451 174.900 -0.053 0.000 1.036 103 G CA 0.185 45.286 45.100 0.002 0.000 0.887 103 G HN 0.934 nan 8.290 nan 0.000 0.505 104 G N -0.657 108.127 108.800 -0.027 0.000 2.380 104 G HA2 0.589 4.549 3.960 0.000 0.000 0.242 104 G HA3 0.589 4.549 3.960 0.000 0.000 0.242 104 G C 0.743 175.599 174.900 -0.074 0.000 1.298 104 G CA 0.452 45.528 45.100 -0.040 0.000 0.878 104 G HN 1.608 nan 8.290 nan 0.000 0.542 105 A N 3.006 125.777 122.820 -0.082 0.000 3.197 105 A HA 0.212 4.532 4.320 0.000 0.000 0.263 105 A C 1.639 179.162 177.584 -0.102 0.000 1.524 105 A CA -0.538 51.425 52.037 -0.123 0.000 1.176 105 A CB -0.406 18.528 19.000 -0.110 0.000 1.096 105 A HN 0.625 nan 8.150 nan 0.000 0.655 106 N N 1.327 119.973 118.700 -0.090 0.000 2.104 106 N HA -0.180 4.560 4.740 0.000 0.000 0.190 106 N C 1.308 176.777 175.510 -0.069 0.000 1.024 106 N CA 1.306 54.320 53.050 -0.060 0.000 0.853 106 N CB -0.221 38.233 38.487 -0.055 0.000 1.008 106 N HN 0.642 nan 8.380 nan 0.000 0.424 107 R N 0.718 121.154 120.500 -0.106 0.000 2.346 107 R HA 0.126 4.466 4.340 0.000 0.000 0.199 107 R C 1.452 177.716 176.300 -0.060 0.000 1.015 107 R CA 0.090 56.142 56.100 -0.081 0.000 1.058 107 R CB -0.183 30.062 30.300 -0.092 0.000 0.921 107 R HN 0.269 nan 8.270 nan 0.000 0.475 108 L N -0.517 120.666 121.223 -0.067 0.000 2.554 108 L HA -0.017 4.323 4.340 0.000 0.000 0.226 108 L C 1.236 178.094 176.870 -0.021 0.000 1.137 108 L CA 0.894 55.703 54.840 -0.051 0.000 0.863 108 L CB 0.082 42.098 42.059 -0.071 0.000 0.985 108 L HN 0.156 nan 8.230 nan 0.000 0.451 109 T N -2.942 111.610 114.554 -0.004 0.000 3.098 109 T HA 0.089 4.439 4.350 0.000 0.000 0.246 109 T C 0.574 175.293 174.700 0.030 0.000 0.983 109 T CA 0.426 62.553 62.100 0.044 0.000 1.094 109 T CB 0.897 69.816 68.868 0.085 0.000 1.035 109 T HN 0.173 nan 8.240 nan 0.000 0.456 110 T N -0.767 113.787 114.554 -0.001 0.000 2.830 110 T HA 0.515 4.865 4.350 0.000 0.000 0.322 110 T C -0.226 174.448 174.700 -0.044 0.000 1.501 110 T CA 0.036 62.126 62.100 -0.018 0.000 1.036 110 T CB 1.358 70.213 68.868 -0.021 0.000 1.379 110 T HN 0.109 nan 8.240 nan 0.000 0.493 111 G N 1.621 110.393 108.800 -0.045 0.000 3.233 111 G HA2 0.320 4.280 3.960 0.000 0.000 0.234 111 G HA3 0.320 4.280 3.960 0.000 0.000 0.234 111 G C 0.052 174.905 174.900 -0.079 0.000 1.137 111 G CA -0.154 44.912 45.100 -0.056 0.000 0.763 111 G HN 0.572 nan 8.290 nan 0.000 0.549 112 K N 0.247 120.589 120.400 -0.096 0.000 2.259 112 K HA 0.619 4.939 4.320 0.000 0.000 0.249 112 K C -0.578 175.877 176.600 -0.241 0.000 0.942 112 K CA -0.843 55.367 56.287 -0.127 0.000 0.816 112 K CB 2.466 34.916 32.500 -0.083 0.000 1.155 112 K HN -0.016 nan 8.250 nan 0.000 0.428 113 A N 4.012 126.642 122.820 -0.317 0.000 2.671 113 A HA 0.199 4.519 4.320 0.000 0.000 0.306 113 A C 0.107 177.490 177.584 -0.336 0.000 1.473 113 A CA -0.420 51.207 52.037 -0.683 0.000 1.155 113 A CB -0.811 17.887 19.000 -0.503 0.000 1.123 113 A HN 0.637 nan 8.150 nan 0.000 0.545 114 L N 4.569 125.658 121.223 -0.223 0.000 2.534 114 L HA 0.090 4.430 4.340 0.000 0.000 0.271 114 L C -0.886 176.108 176.870 0.206 0.000 1.178 114 L CA -1.095 53.764 54.840 0.033 0.000 0.907 114 L CB 0.569 42.660 42.059 0.054 0.000 1.164 114 L HN 0.542 nan 8.230 nan 0.000 0.482 115 P HA -0.044 nan 4.420 nan 0.000 0.226 115 P C 0.816 178.160 177.300 0.073 0.000 1.153 115 P CA 1.151 64.322 63.100 0.118 0.000 0.777 115 P CB 0.442 32.179 31.700 0.063 0.000 0.794 116 G N -0.112 108.715 108.800 0.046 0.000 2.660 116 G HA2 -0.175 3.785 3.960 0.000 0.000 0.215 116 G HA3 -0.175 3.785 3.960 0.000 0.000 0.215 116 G C 0.403 175.294 174.900 -0.014 0.000 1.345 116 G CA 0.254 45.354 45.100 -0.001 0.000 0.877 116 G HN 0.293 nan 8.290 nan 0.000 0.549 117 T N -2.866 111.670 114.554 -0.030 0.000 3.084 117 T HA 0.388 4.738 4.350 0.000 0.000 0.270 117 T C 0.193 174.880 174.700 -0.022 0.000 1.008 117 T CA 0.974 63.058 62.100 -0.027 0.000 0.900 117 T CB 0.586 69.431 68.868 -0.039 0.000 1.084 117 T HN 0.718 nan 8.240 nan 0.000 0.538 118 D N 3.470 123.858 120.400 -0.019 0.000 2.339 118 D HA 0.219 4.859 4.640 0.000 0.000 0.241 118 D C -1.036 175.259 176.300 -0.008 0.000 1.183 118 D CA -2.352 51.639 54.000 -0.014 0.000 0.859 118 D CB 1.898 42.689 40.800 -0.015 0.000 1.067 118 D HN 0.048 nan 8.370 nan 0.000 0.484 119 P HA -0.097 nan 4.420 nan 0.000 0.222 119 P C 0.420 177.719 177.300 -0.001 0.000 1.147 119 P CA 0.634 63.732 63.100 -0.003 0.000 0.790 119 P CB 0.509 32.206 31.700 -0.004 0.000 0.780 120 N N -0.534 118.165 118.700 -0.002 0.000 2.280 120 N HA 0.032 4.772 4.740 0.000 0.000 0.192 120 N C 0.407 175.918 175.510 0.001 0.000 1.109 120 N CA 0.362 53.411 53.050 -0.001 0.000 0.855 120 N CB 0.581 39.067 38.487 -0.003 0.000 0.974 120 N HN 0.356 nan 8.380 nan 0.000 0.482 121 Q N 0.605 120.406 119.800 0.001 0.000 2.476 121 Q HA 0.136 4.476 4.340 0.000 0.000 0.236 121 Q C -1.491 174.512 176.000 0.005 0.000 0.844 121 Q CA -0.418 55.387 55.803 0.003 0.000 0.972 121 Q CB 1.291 30.028 28.738 -0.001 0.000 1.498 121 Q HN -0.074 nan 8.270 nan 0.000 0.454 122 K N 3.241 123.650 120.400 0.015 0.000 2.270 122 K HA 0.344 4.664 4.320 0.000 0.000 0.276 122 K C 0.092 176.703 176.600 0.019 0.000 1.023 122 K CA -0.246 56.058 56.287 0.029 0.000 0.955 122 K CB 0.803 33.332 32.500 0.048 0.000 0.975 122 K HN 0.531 nan 8.250 nan 0.000 0.471 123 I N 4.098 124.678 120.570 0.017 0.000 2.618 123 I HA -0.036 4.134 4.170 0.000 0.000 0.284 123 I C 0.188 176.259 176.117 -0.077 0.000 1.146 123 I CA 0.103 61.352 61.300 -0.085 0.000 1.425 123 I CB 0.126 38.037 38.000 -0.148 0.000 1.383 123 I HN 0.270 nan 8.210 nan 0.000 0.562 124 L N 7.206 128.340 121.223 -0.149 0.000 2.309 124 L HA 0.445 4.785 4.340 0.000 0.000 0.282 124 L C -0.962 175.811 176.870 -0.163 0.000 1.036 124 L CA -0.662 54.158 54.840 -0.035 0.000 0.806 124 L CB 0.936 42.999 42.059 0.006 0.000 1.220 124 L HN 0.408 nan 8.230 nan 0.000 0.429 125 Y N 0.184 120.506 120.300 0.037 0.000 2.485 125 Y HA 0.499 5.049 4.550 0.000 0.000 0.345 125 Y C 0.046 175.970 175.900 0.041 0.000 0.998 125 Y CA -0.840 57.284 58.100 0.040 0.000 1.059 125 Y CB 2.432 40.915 38.460 0.039 0.000 1.234 125 Y HN 0.346 nan 8.280 nan 0.000 0.461 126 T N 1.423 116.099 114.554 0.204 0.000 2.963 126 T HA 0.228 4.578 4.350 0.000 0.000 0.328 126 T C -0.775 174.005 174.700 0.132 0.000 1.048 126 T CA -0.765 61.412 62.100 0.128 0.000 1.033 126 T CB 0.851 69.763 68.868 0.073 0.000 1.010 126 T HN 0.505 nan 8.240 nan 0.000 0.469 127 S N 4.162 119.947 115.700 0.142 0.000 2.420 127 S HA 0.591 5.061 4.470 0.000 0.000 0.313 127 S C -0.096 174.580 174.600 0.127 0.000 1.079 127 S CA -0.699 57.602 58.200 0.169 0.000 1.104 127 S CB -0.289 63.037 63.200 0.210 0.000 0.969 127 S HN 0.567 nan 8.310 nan 0.000 0.471 128 I N 6.734 127.342 120.570 0.064 0.000 2.354 128 I HA 0.480 4.650 4.170 0.000 0.000 0.292 128 I C -0.780 175.331 176.117 -0.010 0.000 0.989 128 I CA -0.923 60.321 61.300 -0.093 0.000 1.188 128 I CB 1.018 38.975 38.000 -0.072 0.000 1.342 128 I HN 0.691 nan 8.210 nan 0.000 0.457 129 Y N 2.849 123.125 120.300 -0.039 0.000 2.597 129 Y HA 0.705 5.255 4.550 0.000 0.000 0.340 129 Y C -0.601 175.256 175.900 -0.071 0.000 1.097 129 Y CA -1.320 56.754 58.100 -0.044 0.000 1.037 129 Y CB 1.342 39.778 38.460 -0.040 0.000 1.305 129 Y HN 0.392 nan 8.280 nan 0.000 0.463 130 S N 0.381 116.142 115.700 0.102 0.000 2.472 130 S HA 0.354 4.824 4.470 0.000 0.000 0.303 130 S C 0.763 175.402 174.600 0.065 0.000 1.099 130 S CA -0.087 58.117 58.200 0.006 0.000 1.077 130 S CB 1.028 64.238 63.200 0.016 0.000 1.031 130 S HN 1.050 nan 8.310 nan 0.000 0.487 131 S N 3.635 119.331 115.700 -0.007 0.000 2.507 131 S HA 0.003 4.473 4.470 0.000 0.000 0.235 131 S C 1.494 176.152 174.600 0.096 0.000 0.988 131 S CA 0.645 58.893 58.200 0.080 0.000 0.944 131 S CB -0.361 62.932 63.200 0.155 0.000 0.762 131 S HN 0.898 nan 8.310 nan 0.000 0.526 132 A N 0.783 123.653 122.820 0.084 0.000 2.275 132 A HA 0.215 4.535 4.320 0.000 0.000 0.212 132 A C 0.755 178.385 177.584 0.077 0.000 1.201 132 A CA 0.018 52.104 52.037 0.081 0.000 0.843 132 A CB -0.177 18.870 19.000 0.078 0.000 0.873 132 A HN 0.424 nan 8.150 nan 0.000 0.492 133 D N 0.155 120.606 120.400 0.085 0.000 2.336 133 D HA 0.343 4.983 4.640 0.000 0.000 0.249 133 D C 0.658 176.983 176.300 0.041 0.000 1.213 133 D CA 0.141 54.195 54.000 0.090 0.000 0.870 133 D CB 0.663 41.544 40.800 0.134 0.000 1.076 133 D HN 0.291 nan 8.370 nan 0.000 0.483 134 M N 3.487 123.095 119.600 0.013 0.000 2.337 134 M HA 0.065 4.545 4.480 0.000 0.000 0.256 134 M C 1.354 177.612 176.300 -0.070 0.000 1.075 134 M CA -0.344 54.950 55.300 -0.010 0.000 1.024 134 M CB 0.802 33.405 32.600 0.004 0.000 1.429 134 M HN 0.376 nan 8.290 nan 0.000 0.497 135 I N -0.198 120.276 120.570 -0.160 0.000 2.235 135 I HA 0.002 4.172 4.170 0.000 0.000 0.241 135 I C 0.932 176.864 176.117 -0.308 0.000 1.085 135 I CA 1.095 62.209 61.300 -0.309 0.000 1.378 135 I CB -0.276 37.322 38.000 -0.672 0.000 1.076 135 I HN -0.087 nan 8.210 nan 0.000 0.415 136 V N 3.758 123.484 119.914 -0.312 0.000 2.304 136 V HA 0.255 4.375 4.120 0.000 0.000 0.278 136 V C 0.379 176.392 176.094 -0.136 0.000 1.018 136 V CA -0.565 61.610 62.300 -0.208 0.000 0.814 136 V CB 1.279 33.016 31.823 -0.144 0.000 1.021 136 V HN 0.155 nan 8.190 nan 0.000 0.440 137 M N 3.158 122.682 119.600 -0.127 0.000 2.252 137 M HA 0.126 4.606 4.480 0.000 0.000 0.329 137 M C 1.467 177.680 176.300 -0.145 0.000 1.101 137 M CA 0.300 55.575 55.300 -0.042 0.000 1.117 137 M CB 0.076 32.775 32.600 0.165 0.000 1.563 137 M HN 0.511 nan 8.290 nan 0.000 0.445 138 N N 1.719 120.374 118.700 -0.075 0.000 2.272 138 N HA -0.207 4.533 4.740 0.000 0.000 0.185 138 N C 1.329 176.652 175.510 -0.312 0.000 1.014 138 N CA 1.341 54.240 53.050 -0.251 0.000 0.870 138 N CB -0.645 37.738 38.487 -0.173 0.000 0.975 138 N HN 0.736 nan 8.380 nan 0.000 0.433 139 Y N -0.080 120.102 120.300 -0.195 0.000 2.333 139 Y HA 0.008 4.558 4.550 0.000 0.000 0.290 139 Y C 1.801 177.602 175.900 -0.165 0.000 1.144 139 Y CA 0.863 58.863 58.100 -0.168 0.000 1.228 139 Y CB -0.714 37.684 38.460 -0.102 0.000 0.985 139 Y HN -0.052 nan 8.280 nan 0.000 0.542 140 L N -0.295 120.454 121.223 -0.791 0.000 2.418 140 L HA -0.024 4.316 4.340 0.000 0.000 0.218 140 L C 2.211 178.877 176.870 -0.340 0.000 1.125 140 L CA 0.791 55.265 54.840 -0.610 0.000 0.835 140 L CB -0.299 41.354 42.059 -0.677 0.000 0.953 140 L HN 0.201 nan 8.230 nan 0.000 0.454 141 S N -0.985 114.500 115.700 -0.358 0.000 2.421 141 S HA 0.085 4.555 4.470 0.000 0.000 0.224 141 S C 0.866 175.321 174.600 -0.241 0.000 1.035 141 S CA 0.088 58.124 58.200 -0.272 0.000 0.953 141 S CB 0.028 63.059 63.200 -0.283 0.000 0.810 141 S HN 0.291 nan 8.310 nan 0.000 0.497 142 R N 1.276 121.554 120.500 -0.370 0.000 2.522 142 R HA 0.253 4.593 4.340 0.000 0.000 0.284 142 R C -0.830 175.412 176.300 -0.096 0.000 1.032 142 R CA 0.410 56.399 56.100 -0.185 0.000 1.049 142 R CB 0.141 30.332 30.300 -0.182 0.000 0.956 142 R HN 0.259 nan 8.270 nan 0.000 0.422 143 L N 3.028 124.220 121.223 -0.050 0.000 2.341 143 L HA 0.250 4.590 4.340 0.000 0.000 0.278 143 L C -0.508 176.320 176.870 -0.071 0.000 1.005 143 L CA -1.031 53.755 54.840 -0.091 0.000 0.818 143 L CB 2.036 43.999 42.059 -0.161 0.000 1.259 143 L HN 0.466 nan 8.230 nan 0.000 0.418 144 D N 2.911 123.268 120.400 -0.073 0.000 2.382 144 D HA 0.302 4.942 4.640 0.000 0.000 0.259 144 D C 1.060 177.326 176.300 -0.058 0.000 1.224 144 D CA 1.113 55.085 54.000 -0.047 0.000 0.894 144 D CB 1.386 42.163 40.800 -0.039 0.000 1.127 144 D HN 0.850 nan 8.370 nan 0.000 0.487 145 G N 1.271 110.056 108.800 -0.025 0.000 2.232 145 G HA2 -0.145 3.815 3.960 0.000 0.000 0.226 145 G HA3 -0.145 3.815 3.960 0.000 0.000 0.226 145 G C 0.510 175.418 174.900 0.012 0.000 0.996 145 G CA 0.113 45.207 45.100 -0.011 0.000 0.626 145 G HN 0.836 nan 8.290 nan 0.000 0.509 146 A N 0.061 122.879 122.820 -0.002 0.000 2.246 146 A HA 0.784 5.104 4.320 0.000 0.000 0.291 146 A C 0.709 178.342 177.584 0.082 0.000 1.103 146 A CA 0.318 52.392 52.037 0.061 0.000 0.844 146 A CB 0.435 19.457 19.000 0.037 0.000 1.136 146 A HN 0.736 nan 8.150 nan 0.000 0.500 147 R N 1.632 122.196 120.500 0.106 0.000 2.248 147 R HA 0.097 4.437 4.340 0.000 0.000 0.337 147 R C -1.159 175.193 176.300 0.086 0.000 1.085 147 R CA -0.241 55.909 56.100 0.082 0.000 0.934 147 R CB -0.204 30.141 30.300 0.074 0.000 1.034 147 R HN 0.704 nan 8.270 nan 0.000 0.465 148 N N 3.993 122.748 118.700 0.093 0.000 2.426 148 N HA 0.169 4.909 4.740 0.000 0.000 0.257 148 N C -1.093 174.420 175.510 0.006 0.000 1.002 148 N CA -0.250 52.887 53.050 0.144 0.000 0.942 148 N CB 2.152 40.791 38.487 0.254 0.000 1.112 148 N HN 0.246 nan 8.380 nan 0.000 0.499 149 V N 2.483 122.285 119.914 -0.186 0.000 2.378 149 V HA 0.254 4.374 4.120 0.000 0.000 0.288 149 V C 0.177 175.825 176.094 -0.744 0.000 1.016 149 V CA -0.779 61.332 62.300 -0.316 0.000 0.840 149 V CB 1.720 33.428 31.823 -0.191 0.000 0.994 149 V HN 0.552 nan 8.190 nan 0.000 0.431 150 Q N 5.004 124.428 119.800 -0.627 0.000 2.257 150 Q HA 0.717 5.057 4.340 0.000 0.000 0.255 150 Q C -0.720 174.988 176.000 -0.488 0.000 0.920 150 Q CA -0.484 54.887 55.803 -0.720 0.000 0.927 150 Q CB 1.676 30.229 28.738 -0.308 0.000 1.229 150 Q HN 0.881 nan 8.270 nan 0.000 0.433 151 I N -0.454 119.815 120.570 -0.502 0.000 3.170 151 I HA 0.633 4.803 4.170 0.000 0.000 0.312 151 I C -1.173 174.603 176.117 -0.569 0.000 1.085 151 I CA -1.132 59.942 61.300 -0.377 0.000 0.999 151 I CB 2.013 39.906 38.000 -0.179 0.000 1.233 151 I HN 0.637 nan 8.210 nan 0.000 0.467 152 H N -0.298 118.764 119.070 -0.013 0.000 2.894 152 H HA 0.667 5.223 4.556 0.000 0.000 0.368 152 H C 0.565 175.900 175.328 0.011 0.000 1.181 152 H CA -0.001 56.052 56.048 0.010 0.000 1.146 152 H CB 1.815 31.584 29.762 0.012 0.000 1.839 152 H HN 1.016 nan 8.280 nan 0.000 0.557 153 G N -0.200 108.688 108.800 0.146 0.000 2.328 153 G HA2 -0.315 3.645 3.960 0.000 0.000 0.256 153 G HA3 -0.315 3.645 3.960 0.000 0.000 0.256 153 G C 0.005 174.941 174.900 0.060 0.000 1.014 153 G CA 0.456 45.608 45.100 0.087 0.000 0.620 153 G HN 0.541 nan 8.290 nan 0.000 0.530 154 V N 1.873 121.816 119.914 0.048 0.000 2.583 154 V HA 0.634 4.754 4.120 0.000 0.000 0.287 154 V C 1.459 177.586 176.094 0.055 0.000 1.051 154 V CA 0.010 62.333 62.300 0.038 0.000 1.010 154 V CB 1.143 32.974 31.823 0.014 0.000 0.988 154 V HN 0.709 nan 8.190 nan 0.000 0.478 155 G N 0.936 109.774 108.800 0.064 0.000 2.621 155 G HA2 0.181 4.141 3.960 0.000 0.000 0.271 155 G HA3 0.181 4.141 3.960 0.000 0.000 0.271 155 G C 0.652 175.627 174.900 0.124 0.000 1.236 155 G CA 0.034 45.190 45.100 0.093 0.000 0.958 155 G HN 0.891 nan 8.290 nan 0.000 0.512 156 H N -0.553 118.556 119.070 0.065 0.000 2.299 156 H HA -0.032 4.524 4.556 0.000 0.000 0.302 156 H C 2.352 177.789 175.328 0.182 0.000 1.078 156 H CA 1.572 57.675 56.048 0.092 0.000 1.323 156 H CB 0.073 29.873 29.762 0.064 0.000 1.381 156 H HN 0.211 nan 8.280 nan 0.000 0.498 157 I N 0.275 120.881 120.570 0.061 0.000 2.617 157 I HA -0.020 4.150 4.170 0.000 0.000 0.256 157 I C 2.565 178.650 176.117 -0.052 0.000 1.167 157 I CA 1.174 62.443 61.300 -0.051 0.000 1.469 157 I CB -1.628 36.394 38.000 0.036 0.000 1.098 157 I HN 0.459 nan 8.210 nan 0.000 0.436 158 G N 1.114 109.938 108.800 0.039 0.000 2.501 158 G HA2 -0.180 3.780 3.960 0.000 0.000 0.220 158 G HA3 -0.180 3.780 3.960 0.000 0.000 0.220 158 G C 1.735 176.626 174.900 -0.016 0.000 1.114 158 G CA 0.194 45.332 45.100 0.064 0.000 0.757 158 G HN 0.353 nan 8.290 nan 0.000 0.559 159 L N -0.378 120.808 121.223 -0.061 0.000 2.362 159 L HA 0.078 4.418 4.340 0.000 0.000 0.219 159 L C 2.309 179.057 176.870 -0.203 0.000 1.134 159 L CA 0.307 55.099 54.840 -0.080 0.000 0.807 159 L CB -0.123 41.934 42.059 -0.002 0.000 0.927 159 L HN 0.214 nan 8.230 nan 0.000 0.447 160 L N -1.777 119.194 121.223 -0.420 0.000 2.567 160 L HA -0.024 4.316 4.340 0.000 0.000 0.225 160 L C 0.090 176.426 176.870 -0.891 0.000 1.119 160 L CA 0.239 54.624 54.840 -0.759 0.000 0.871 160 L CB 0.193 41.532 42.059 -1.202 0.000 1.036 160 L HN 0.186 nan 8.230 nan 0.000 0.459 161 Y N -1.395 118.829 120.300 -0.128 0.000 2.614 161 Y HA 0.320 4.870 4.550 0.000 0.000 0.296 161 Y C 0.233 176.080 175.900 -0.088 0.000 0.942 161 Y CA -0.643 57.399 58.100 -0.098 0.000 1.111 161 Y CB 0.839 39.248 38.460 -0.085 0.000 1.182 161 Y HN -0.157 nan 8.280 nan 0.000 0.624 162 S N -0.741 114.939 115.700 -0.033 0.000 2.502 162 S HA 0.439 4.909 4.470 0.000 0.000 0.304 162 S C 0.865 175.394 174.600 -0.118 0.000 1.097 162 S CA -0.335 57.835 58.200 -0.051 0.000 1.045 162 S CB 1.401 64.566 63.200 -0.057 0.000 1.019 162 S HN 0.310 nan 8.310 nan 0.000 0.481 163 S N 3.427 119.071 115.700 -0.094 0.000 2.368 163 S HA -0.150 4.320 4.470 0.000 0.000 0.225 163 S C 1.841 176.346 174.600 -0.158 0.000 1.030 163 S CA 1.519 59.638 58.200 -0.136 0.000 0.999 163 S CB -0.396 62.768 63.200 -0.060 0.000 0.844 163 S HN 0.878 nan 8.310 nan 0.000 0.459 164 Q N 0.757 120.498 119.800 -0.099 0.000 2.124 164 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 164 Q C 2.006 177.937 176.000 -0.116 0.000 0.977 164 Q CA 1.361 57.114 55.803 -0.083 0.000 0.850 164 Q CB -0.116 28.593 28.738 -0.049 0.000 0.901 164 Q HN 0.374 nan 8.270 nan 0.000 0.429 165 V N 1.766 121.600 119.914 -0.133 0.000 2.358 165 V HA -0.247 3.873 4.120 0.000 0.000 0.246 165 V C 1.929 177.900 176.094 -0.206 0.000 1.047 165 V CA 1.806 64.022 62.300 -0.140 0.000 1.035 165 V CB -0.709 31.041 31.823 -0.123 0.000 0.658 165 V HN 0.434 nan 8.190 nan 0.000 0.452 166 N N 0.430 118.915 118.700 -0.358 0.000 2.069 166 N HA -0.144 4.596 4.740 0.000 0.000 0.191 166 N C 2.094 177.312 175.510 -0.487 0.000 1.031 166 N CA 1.854 54.483 53.050 -0.701 0.000 0.852 166 N CB -0.547 37.043 38.487 -1.495 0.000 1.018 166 N HN 0.385 nan 8.380 nan 0.000 0.423 167 S N 0.888 116.412 115.700 -0.294 0.000 2.383 167 S HA 0.000 4.470 4.470 0.000 0.000 0.229 167 S C 2.052 176.658 174.600 0.011 0.000 1.030 167 S CA 0.684 58.866 58.200 -0.031 0.000 1.002 167 S CB -0.168 63.025 63.200 -0.011 0.000 0.829 167 S HN 0.267 nan 8.310 nan 0.000 0.467 168 L N 0.558 121.756 121.223 -0.041 0.000 2.179 168 L HA 0.051 4.391 4.340 0.000 0.000 0.208 168 L C 2.111 178.978 176.870 -0.006 0.000 1.096 168 L CA 0.742 55.572 54.840 -0.017 0.000 0.779 168 L CB -0.458 41.575 42.059 -0.043 0.000 0.922 168 L HN 0.280 nan 8.230 nan 0.000 0.443 169 I N 0.204 120.753 120.570 -0.036 0.000 2.179 169 I HA -0.324 3.846 4.170 0.000 0.000 0.242 169 I C 2.728 178.832 176.117 -0.021 0.000 1.088 169 I CA 1.380 62.656 61.300 -0.040 0.000 1.357 169 I CB -0.269 37.684 38.000 -0.078 0.000 1.051 169 I HN 0.265 nan 8.210 nan 0.000 0.409 170 K N 1.374 121.806 120.400 0.054 0.000 2.009 170 K HA -0.243 4.077 4.320 0.000 0.000 0.210 170 K C 1.933 178.639 176.600 0.176 0.000 1.049 170 K CA 1.872 58.226 56.287 0.113 0.000 0.929 170 K CB -0.087 32.575 32.500 0.270 0.000 0.714 170 K HN 0.335 nan 8.250 nan 0.000 0.440 171 E N -0.498 119.782 120.200 0.134 0.000 2.058 171 E HA -0.176 4.174 4.350 0.000 0.000 0.194 171 E C 2.085 178.752 176.600 0.111 0.000 0.997 171 E CA 1.183 57.656 56.400 0.121 0.000 0.801 171 E CB -0.291 29.458 29.700 0.082 0.000 0.746 171 E HN 0.588 nan 8.360 nan 0.000 0.450 172 G N 1.576 110.424 108.800 0.078 0.000 2.446 172 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 172 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 172 G C 1.579 176.532 174.900 0.088 0.000 1.168 172 G CA 0.536 45.675 45.100 0.065 0.000 0.771 172 G HN 0.096 nan 8.290 nan 0.000 0.551 173 L N 0.445 121.731 121.223 0.105 0.000 2.362 173 L HA 0.041 4.381 4.340 0.000 0.000 0.219 173 L C 1.610 178.679 176.870 0.331 0.000 1.134 173 L CA 0.360 55.314 54.840 0.190 0.000 0.807 173 L CB -0.223 41.910 42.059 0.122 0.000 0.927 173 L HN 0.114 nan 8.230 nan 0.000 0.447 174 N N 0.520 119.404 118.700 0.307 0.000 2.322 174 N HA 0.084 4.824 4.740 0.000 0.000 0.216 174 N C 1.077 176.680 175.510 0.155 0.000 1.144 174 N CA 0.776 53.986 53.050 0.266 0.000 0.830 174 N CB 0.637 39.278 38.487 0.256 0.000 1.034 174 N HN 0.333 nan 8.380 nan 0.000 0.484 175 G N -0.279 108.599 108.800 0.130 0.000 2.160 175 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 175 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 175 G C 0.749 175.691 174.900 0.070 0.000 1.022 175 G CA 0.115 45.265 45.100 0.082 0.000 0.741 175 G HN 0.462 nan 8.290 nan 0.000 0.508 176 G N -0.363 108.484 108.800 0.079 0.000 3.448 176 G HA2 0.580 4.540 3.960 0.000 0.000 0.261 176 G HA3 0.580 4.540 3.960 0.000 0.000 0.261 176 G C 0.870 175.807 174.900 0.062 0.000 1.173 176 G CA 0.907 46.048 45.100 0.068 0.000 0.835 176 G HN 1.015 nan 8.290 nan 0.000 0.534 177 G N -0.707 108.130 108.800 0.061 0.000 2.510 177 G HA2 0.585 4.545 3.960 0.000 0.000 0.280 177 G HA3 0.585 4.545 3.960 0.000 0.000 0.280 177 G C -0.461 174.487 174.900 0.079 0.000 1.386 177 G CA -0.449 44.694 45.100 0.071 0.000 1.047 177 G HN 0.327 nan 8.290 nan 0.000 0.527 178 Q N -1.298 118.568 119.800 0.110 0.000 2.501 178 Q HA 0.431 4.771 4.340 0.000 0.000 0.288 178 Q C -1.583 174.510 176.000 0.155 0.000 1.051 178 Q CA -0.868 54.999 55.803 0.107 0.000 0.788 178 Q CB 2.584 31.373 28.738 0.085 0.000 1.469 178 Q HN 0.478 nan 8.270 nan 0.000 0.416 179 N N 0.464 119.236 118.700 0.120 0.000 3.049 179 N HA 0.040 4.780 4.740 0.000 0.000 0.241 179 N C -0.973 174.581 175.510 0.072 0.000 1.323 179 N CA 0.066 53.192 53.050 0.125 0.000 0.824 179 N CB 1.322 39.918 38.487 0.182 0.000 1.557 179 N HN 0.680 nan 8.380 nan 0.000 0.612 180 T N -0.751 113.832 114.554 0.049 0.000 3.278 180 T HA 0.321 4.671 4.350 0.000 0.000 0.251 180 T C 0.307 175.021 174.700 0.024 0.000 1.039 180 T CA -0.037 62.083 62.100 0.033 0.000 0.935 180 T CB -0.465 68.419 68.868 0.027 0.000 1.034 180 T HN 0.358 nan 8.240 nan 0.000 0.575 181 N N 0.000 118.716 118.700 0.027 0.000 1.763 181 N HA 0.000 4.740 4.740 0.000 0.000 0.220 181 N CA 0.000 53.060 53.050 0.017 0.000 0.885 181 N CB 0.000 38.491 38.487 0.007 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667