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 1y8w_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.106 176.094 0.020 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 2 H N 4.928 123.972 119.070 -0.043 0.000 3.563 2 H HA -0.130 4.426 4.556 -0.001 0.000 0.200 2 H C -1.150 174.150 175.328 -0.046 0.000 0.570 2 H CA 0.898 56.923 56.048 -0.039 0.000 1.322 2 H CB 0.077 29.820 29.762 -0.031 0.000 1.445 2 H HN 0.398 nan 8.280 nan 0.000 0.676 3 L N 4.985 126.073 121.223 -0.226 0.000 2.415 3 L HA 0.124 4.463 4.340 -0.001 0.000 0.268 3 L C 0.383 177.114 176.870 -0.231 0.000 0.984 3 L CA -0.411 54.306 54.840 -0.205 0.000 0.853 3 L CB 1.599 43.580 42.059 -0.130 0.000 1.215 3 L HN 0.568 nan 8.230 nan 0.000 0.419 4 T N 1.932 116.328 114.554 -0.263 0.000 2.855 4 T HA 0.133 4.482 4.350 -0.001 0.000 0.322 4 T C -1.571 173.051 174.700 -0.131 0.000 1.088 4 T CA -0.695 61.290 62.100 -0.193 0.000 1.104 4 T CB 0.473 69.249 68.868 -0.153 0.000 0.996 4 T HN 0.502 nan 8.240 nan 0.000 0.549 5 P HA -0.121 nan 4.420 nan 0.000 0.216 5 P C 1.444 178.701 177.300 -0.071 0.000 1.150 5 P CA 1.003 64.055 63.100 -0.080 0.000 0.837 5 P CB 0.121 31.783 31.700 -0.064 0.000 0.786 6 E N 0.609 120.769 120.200 -0.067 0.000 2.058 6 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 6 E C 2.070 178.632 176.600 -0.064 0.000 0.997 6 E CA 1.289 57.656 56.400 -0.055 0.000 0.801 6 E CB -0.437 29.235 29.700 -0.047 0.000 0.746 6 E HN 0.446 nan 8.360 nan 0.000 0.450 7 E N 0.443 120.594 120.200 -0.081 0.000 2.077 7 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 7 E C 2.085 178.617 176.600 -0.113 0.000 0.989 7 E CA 1.129 57.471 56.400 -0.096 0.000 0.800 7 E CB -0.053 29.585 29.700 -0.104 0.000 0.746 7 E HN 0.007 nan 8.360 nan 0.000 0.452 8 K N 1.076 121.410 120.400 -0.109 0.000 1.977 8 K HA -0.230 4.089 4.320 -0.001 0.000 0.218 8 K C 2.322 178.872 176.600 -0.083 0.000 1.051 8 K CA 2.145 58.368 56.287 -0.107 0.000 0.953 8 K CB -0.502 31.942 32.500 -0.095 0.000 0.727 8 K HN 0.089 nan 8.250 nan 0.000 0.445 9 S N -0.092 115.572 115.700 -0.060 0.000 2.383 9 S HA -0.189 4.281 4.470 -0.001 0.000 0.229 9 S C 2.129 176.716 174.600 -0.021 0.000 1.030 9 S CA 1.483 59.662 58.200 -0.034 0.000 1.002 9 S CB -0.663 62.522 63.200 -0.026 0.000 0.829 9 S HN 0.435 nan 8.310 nan 0.000 0.467 10 A N 1.196 123.995 122.820 -0.034 0.000 1.902 10 A HA 0.063 4.383 4.320 -0.001 0.000 0.217 10 A C 2.439 180.026 177.584 0.005 0.000 1.181 10 A CA 1.709 53.736 52.037 -0.017 0.000 0.623 10 A CB -1.193 17.786 19.000 -0.035 0.000 0.818 10 A HN 0.496 nan 8.150 nan 0.000 0.443 11 V N -0.658 119.217 119.914 -0.066 0.000 2.220 11 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 11 V C 2.751 178.900 176.094 0.092 0.000 1.049 11 V CA 2.622 64.844 62.300 -0.128 0.000 1.003 11 V CB -1.303 30.308 31.823 -0.353 0.000 0.634 11 V HN 0.594 nan 8.190 nan 0.000 0.444 12 T N 0.002 114.585 114.554 0.048 0.000 2.607 12 T HA -0.254 4.096 4.350 -0.001 0.000 0.267 12 T C 2.022 176.828 174.700 0.177 0.000 1.049 12 T CA 2.039 64.218 62.100 0.131 0.000 1.162 12 T CB -0.661 68.236 68.868 0.049 0.000 0.863 12 T HN 0.601 nan 8.240 nan 0.000 0.424 13 A N 1.172 124.054 122.820 0.102 0.000 1.906 13 A HA -0.230 4.090 4.320 -0.001 0.000 0.222 13 A C 2.259 179.909 177.584 0.109 0.000 1.282 13 A CA 2.378 54.468 52.037 0.088 0.000 0.675 13 A CB -1.250 17.782 19.000 0.053 0.000 0.838 13 A HN 0.471 nan 8.150 nan 0.000 0.469 14 L N -1.472 119.816 121.223 0.107 0.000 2.017 14 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 14 L C 2.392 179.320 176.870 0.096 0.000 1.073 14 L CA 2.178 57.027 54.840 0.016 0.000 0.745 14 L CB -0.486 41.541 42.059 -0.052 0.000 0.894 14 L HN 0.708 nan 8.230 nan 0.000 0.432 15 W N 0.514 121.869 121.300 0.091 0.000 2.341 15 W HA -0.189 4.471 4.660 -0.001 0.000 0.283 15 W C 1.892 178.480 176.519 0.114 0.000 1.215 15 W CA 1.456 58.880 57.345 0.131 0.000 1.211 15 W CB -0.446 29.125 29.460 0.186 0.000 1.131 15 W HN 0.398 nan 8.180 nan 0.000 0.552 16 G N 0.666 109.593 108.800 0.211 0.000 2.479 16 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.220 16 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.220 16 G C 1.496 176.431 174.900 0.059 0.000 1.115 16 G CA 0.770 45.944 45.100 0.124 0.000 0.757 16 G HN 0.301 nan 8.290 nan 0.000 0.560 17 K N -0.257 120.198 120.400 0.092 0.000 2.393 17 K HA 0.219 4.538 4.320 -0.001 0.000 0.193 17 K C 0.179 176.830 176.600 0.085 0.000 1.026 17 K CA -0.300 56.068 56.287 0.134 0.000 1.064 17 K CB 0.930 33.615 32.500 0.309 0.000 0.833 17 K HN 0.113 nan 8.250 nan 0.000 0.521 18 V N 3.121 123.008 119.914 -0.045 0.000 2.521 18 V HA -0.023 4.097 4.120 -0.001 0.000 0.286 18 V C 0.356 176.287 176.094 -0.273 0.000 1.034 18 V CA -0.530 61.640 62.300 -0.216 0.000 1.045 18 V CB 0.705 32.137 31.823 -0.651 0.000 0.974 18 V HN 0.268 nan 8.190 nan 0.000 0.480 19 N N 4.276 122.850 118.700 -0.211 0.000 2.415 19 N HA 0.060 4.799 4.740 -0.001 0.000 0.250 19 N C 0.963 176.363 175.510 -0.183 0.000 1.127 19 N CA -0.087 52.876 53.050 -0.145 0.000 0.945 19 N CB 1.629 40.072 38.487 -0.073 0.000 1.196 19 N HN 0.529 nan 8.380 nan 0.000 0.499 20 V N 1.761 121.581 119.914 -0.157 0.000 2.261 20 V HA -0.203 3.917 4.120 -0.001 0.000 0.246 20 V C 1.526 177.586 176.094 -0.057 0.000 1.047 20 V CA 1.411 63.644 62.300 -0.111 0.000 1.015 20 V CB -0.537 31.280 31.823 -0.011 0.000 0.642 20 V HN 0.414 nan 8.190 nan 0.000 0.446 21 D N 0.066 120.447 120.400 -0.032 0.000 2.203 21 D HA -0.216 4.424 4.640 -0.001 0.000 0.199 21 D C 2.126 178.409 176.300 -0.027 0.000 0.997 21 D CA 2.100 56.090 54.000 -0.018 0.000 0.863 21 D CB -0.060 40.732 40.800 -0.014 0.000 0.928 21 D HN 0.709 nan 8.370 nan 0.000 0.458 22 E N -0.427 119.747 120.200 -0.043 0.000 2.057 22 E HA -0.014 4.336 4.350 -0.001 0.000 0.190 22 E C 2.134 178.703 176.600 -0.052 0.000 0.969 22 E CA 0.164 56.547 56.400 -0.029 0.000 0.812 22 E CB 0.137 29.840 29.700 0.004 0.000 0.777 22 E HN -0.059 nan 8.360 nan 0.000 0.455 23 V N 0.544 120.379 119.914 -0.133 0.000 2.490 23 V HA -0.184 3.936 4.120 -0.001 0.000 0.250 23 V C 2.212 178.239 176.094 -0.113 0.000 1.061 23 V CA 1.871 64.052 62.300 -0.198 0.000 1.064 23 V CB -0.945 30.673 31.823 -0.341 0.000 0.670 23 V HN 0.475 nan 8.190 nan 0.000 0.461 24 G N 0.162 108.918 108.800 -0.072 0.000 2.421 24 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.216 24 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.216 24 G C 1.610 176.494 174.900 -0.027 0.000 1.171 24 G CA 0.974 46.055 45.100 -0.032 0.000 0.775 24 G HN 0.569 nan 8.290 nan 0.000 0.543 25 G N 0.387 109.173 108.800 -0.024 0.000 2.453 25 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.215 25 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.215 25 G C 1.600 176.487 174.900 -0.020 0.000 1.201 25 G CA 1.022 46.111 45.100 -0.018 0.000 0.784 25 G HN 0.397 nan 8.290 nan 0.000 0.545 26 E N 0.623 120.812 120.200 -0.019 0.000 2.130 26 E HA -0.158 4.191 4.350 -0.001 0.000 0.196 26 E C 2.894 179.477 176.600 -0.028 0.000 0.998 26 E CA 1.067 57.460 56.400 -0.012 0.000 0.806 26 E CB -0.209 29.504 29.700 0.022 0.000 0.738 26 E HN 0.374 nan 8.360 nan 0.000 0.459 27 A N 1.144 123.940 122.820 -0.039 0.000 1.840 27 A HA -0.141 4.179 4.320 -0.001 0.000 0.214 27 A C 2.220 179.792 177.584 -0.020 0.000 1.198 27 A CA 1.100 53.114 52.037 -0.038 0.000 0.608 27 A CB -0.756 18.210 19.000 -0.058 0.000 0.839 27 A HN 0.247 nan 8.150 nan 0.000 0.443 28 L N 0.295 121.508 121.223 -0.017 0.000 2.079 28 L HA -0.049 4.291 4.340 -0.001 0.000 0.210 28 L C 2.362 179.207 176.870 -0.041 0.000 1.081 28 L CA 2.283 57.114 54.840 -0.016 0.000 0.752 28 L CB -0.903 41.152 42.059 -0.007 0.000 0.896 28 L HN 0.338 nan 8.230 nan 0.000 0.433 29 G N -0.740 108.038 108.800 -0.036 0.000 2.491 29 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.218 29 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.218 29 G C 1.772 176.639 174.900 -0.056 0.000 1.180 29 G CA 1.007 46.081 45.100 -0.043 0.000 0.774 29 G HN 0.397 nan 8.290 nan 0.000 0.562 30 R N -0.524 119.943 120.500 -0.055 0.000 2.066 30 R HA 0.070 4.410 4.340 -0.001 0.000 0.232 30 R C 2.584 178.839 176.300 -0.074 0.000 1.131 30 R CA 1.073 57.126 56.100 -0.078 0.000 0.955 30 R CB -0.600 29.654 30.300 -0.077 0.000 0.851 30 R HN 0.373 nan 8.270 nan 0.000 0.432 31 L N 1.251 122.466 121.223 -0.014 0.000 1.997 31 L HA -0.238 4.102 4.340 -0.001 0.000 0.216 31 L C 1.884 178.743 176.870 -0.018 0.000 1.074 31 L CA 1.799 56.674 54.840 0.059 0.000 0.763 31 L CB -0.327 41.776 42.059 0.074 0.000 0.890 31 L HN 0.185 nan 8.230 nan 0.000 0.434 32 L N -1.529 119.655 121.223 -0.065 0.000 2.362 32 L HA -0.152 4.187 4.340 -0.001 0.000 0.219 32 L C 2.059 178.858 176.870 -0.117 0.000 1.134 32 L CA 0.497 55.280 54.840 -0.095 0.000 0.807 32 L CB -0.410 41.591 42.059 -0.096 0.000 0.927 32 L HN 0.224 nan 8.230 nan 0.000 0.447 33 V N -1.917 117.917 119.914 -0.133 0.000 2.581 33 V HA -0.061 4.059 4.120 -0.001 0.000 0.240 33 V C 2.174 178.135 176.094 -0.221 0.000 1.054 33 V CA 0.587 62.802 62.300 -0.143 0.000 1.076 33 V CB 0.523 32.275 31.823 -0.119 0.000 0.748 33 V HN 0.084 nan 8.190 nan 0.000 0.474 34 V N -0.747 118.969 119.914 -0.331 0.000 2.759 34 V HA -0.126 3.994 4.120 -0.001 0.000 0.256 34 V C 0.594 176.178 176.094 -0.850 0.000 1.080 34 V CA 1.470 63.420 62.300 -0.584 0.000 1.101 34 V CB -0.700 30.678 31.823 -0.741 0.000 0.698 34 V HN 0.665 nan 8.190 nan 0.000 0.477 35 Y N -1.625 118.453 120.300 -0.369 0.000 2.490 35 Y HA 0.375 4.925 4.550 -0.001 0.000 0.346 35 Y C -1.858 173.489 175.900 -0.922 0.000 1.023 35 Y CA -2.951 54.609 58.100 -0.900 0.000 1.142 35 Y CB 0.393 38.229 38.460 -1.040 0.000 1.126 35 Y HN 0.134 nan 8.280 nan 0.000 0.647 36 P HA -0.240 nan 4.420 nan 0.000 0.216 36 P C 1.620 178.858 177.300 -0.103 0.000 1.157 36 P CA 2.263 65.269 63.100 -0.156 0.000 0.880 36 P CB -0.076 31.622 31.700 -0.003 0.000 0.791 37 W N 0.740 122.105 121.300 0.109 0.000 2.321 37 W HA -0.239 4.420 4.660 -0.002 0.000 0.285 37 W C 1.677 178.266 176.519 0.116 0.000 1.213 37 W CA 2.127 59.521 57.345 0.081 0.000 1.205 37 W CB -2.732 26.770 29.460 0.071 0.000 1.134 37 W HN 0.020 nan 8.180 nan 0.000 0.549 38 T N -1.546 112.841 114.554 -0.278 0.000 2.881 38 T HA -0.239 4.110 4.350 -0.001 0.000 0.270 38 T C 1.602 176.506 174.700 0.340 0.000 1.068 38 T CA 1.650 63.871 62.100 0.202 0.000 1.131 38 T CB -0.792 68.140 68.868 0.107 0.000 0.871 38 T HN 0.508 nan 8.240 nan 0.000 0.479 39 Q N 1.230 121.121 119.800 0.152 0.000 2.325 39 Q HA -0.172 4.168 4.340 -0.001 0.000 0.211 39 Q C 2.215 178.305 176.000 0.151 0.000 0.988 39 Q CA 1.494 57.405 55.803 0.180 0.000 0.887 39 Q CB -0.441 28.344 28.738 0.079 0.000 0.915 39 Q HN 0.798 nan 8.270 nan 0.000 0.440 40 R N -0.700 119.804 120.500 0.006 0.000 2.343 40 R HA -0.055 4.285 4.340 -0.001 0.000 0.202 40 R C 0.313 176.371 176.300 -0.404 0.000 1.023 40 R CA 0.714 56.695 56.100 -0.198 0.000 1.084 40 R CB 0.042 30.175 30.300 -0.277 0.000 0.956 40 R HN 0.117 nan 8.270 nan 0.000 0.478 41 F N -1.415 118.537 119.950 0.002 0.000 2.728 41 F HA 0.337 4.865 4.527 0.002 0.000 0.314 41 F C 0.283 175.688 175.800 -0.657 0.000 1.094 41 F CA -0.498 57.327 58.000 -0.291 0.000 1.217 41 F CB 0.688 39.475 39.000 -0.355 0.000 1.056 41 F HN -0.063 nan 8.300 nan 0.000 0.577 42 F N -0.140 119.735 119.950 -0.125 0.000 2.775 42 F HA 0.159 4.685 4.527 -0.001 0.000 0.313 42 F C 1.635 177.284 175.800 -0.252 0.000 1.121 42 F CA -0.472 57.273 58.000 -0.425 0.000 1.206 42 F CB -0.283 38.316 39.000 -0.667 0.000 1.052 42 F HN -0.071 nan 8.300 nan 0.000 0.524 43 E N -0.081 120.128 120.200 0.016 0.000 2.301 43 E HA -0.295 4.054 4.350 -0.001 0.000 0.202 43 E C 1.919 178.571 176.600 0.086 0.000 1.017 43 E CA 1.556 57.987 56.400 0.051 0.000 0.831 43 E CB -0.584 29.125 29.700 0.015 0.000 0.742 43 E HN 0.421 nan 8.360 nan 0.000 0.491 44 S N -0.050 115.692 115.700 0.070 0.000 2.603 44 S HA -0.041 4.429 4.470 -0.001 0.000 0.229 44 S C 1.054 175.878 174.600 0.373 0.000 0.972 44 S CA 0.013 58.308 58.200 0.157 0.000 0.935 44 S CB -0.272 62.998 63.200 0.117 0.000 0.769 44 S HN 0.171 nan 8.310 nan 0.000 0.536 45 F N 2.606 122.621 119.950 0.107 0.000 2.692 45 F HA 0.433 4.960 4.527 -0.000 0.000 0.303 45 F C 1.843 177.677 175.800 0.056 0.000 1.114 45 F CA -0.764 57.291 58.000 0.092 0.000 1.361 45 F CB -0.524 38.547 39.000 0.118 0.000 1.063 45 F HN 0.454 nan 8.300 nan 0.000 0.550 46 G N 0.405 109.332 108.800 0.210 0.000 2.562 46 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.250 46 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.250 46 G C -0.397 174.567 174.900 0.106 0.000 1.269 46 G CA -0.289 44.883 45.100 0.119 0.000 0.919 46 G HN 0.198 nan 8.290 nan 0.000 0.574 47 D N 0.597 121.038 120.400 0.068 0.000 2.531 47 D HA 0.309 4.949 4.640 -0.001 0.000 0.239 47 D C 1.326 177.664 176.300 0.064 0.000 1.144 47 D CA 0.540 54.572 54.000 0.054 0.000 0.869 47 D CB 0.258 41.077 40.800 0.033 0.000 1.160 47 D HN 0.470 nan 8.370 nan 0.000 0.484 48 L N 2.417 123.675 121.223 0.059 0.000 3.259 48 L HA 0.015 4.354 4.340 -0.001 0.000 0.292 48 L C 2.035 178.922 176.870 0.029 0.000 1.219 48 L CA -0.095 54.776 54.840 0.052 0.000 1.035 48 L CB 0.171 42.274 42.059 0.073 0.000 1.424 48 L HN 0.328 nan 8.230 nan 0.000 0.603 49 S N -0.679 115.036 115.700 0.025 0.000 2.402 49 S HA -0.138 4.331 4.470 -0.001 0.000 0.233 49 S C 1.116 175.721 174.600 0.007 0.000 1.030 49 S CA 1.585 59.796 58.200 0.017 0.000 1.003 49 S CB -0.656 62.554 63.200 0.016 0.000 0.813 49 S HN 0.585 nan 8.310 nan 0.000 0.477 50 T N -2.469 112.087 114.554 0.003 0.000 2.838 50 T HA 0.563 4.912 4.350 -0.001 0.000 0.292 50 T C -2.817 171.875 174.700 -0.014 0.000 1.113 50 T CA -1.746 60.350 62.100 -0.007 0.000 1.008 50 T CB 1.470 70.334 68.868 -0.006 0.000 1.259 50 T HN -0.155 nan 8.240 nan 0.000 0.520 51 P HA 0.063 nan 4.420 nan 0.000 0.218 51 P C 0.760 178.045 177.300 -0.025 0.000 1.149 51 P CA 0.915 63.996 63.100 -0.031 0.000 0.817 51 P CB 0.019 31.696 31.700 -0.038 0.000 0.785 52 D N -0.643 119.745 120.400 -0.019 0.000 2.149 52 D HA -0.044 4.595 4.640 -0.001 0.000 0.201 52 D C 2.053 178.345 176.300 -0.013 0.000 0.972 52 D CA 1.270 55.260 54.000 -0.017 0.000 0.835 52 D CB -0.731 40.060 40.800 -0.015 0.000 0.966 52 D HN 0.020 nan 8.370 nan 0.000 0.476 53 A N 0.383 123.198 122.820 -0.008 0.000 1.933 53 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 53 A C 2.423 180.007 177.584 -0.001 0.000 1.175 53 A CA 1.269 53.306 52.037 -0.001 0.000 0.628 53 A CB -0.560 18.444 19.000 0.007 0.000 0.814 53 A HN 0.151 nan 8.150 nan 0.000 0.444 54 V N -0.356 119.555 119.914 -0.004 0.000 2.273 54 V HA -0.208 3.912 4.120 -0.001 0.000 0.242 54 V C 2.581 178.666 176.094 -0.016 0.000 1.035 54 V CA 1.776 64.073 62.300 -0.004 0.000 1.013 54 V CB -0.692 31.123 31.823 -0.013 0.000 0.652 54 V HN 0.461 nan 8.190 nan 0.000 0.452 55 M N 0.934 120.521 119.600 -0.022 0.000 2.195 55 M HA -0.106 4.374 4.480 -0.001 0.000 0.260 55 M C 2.070 178.355 176.300 -0.024 0.000 1.066 55 M CA 2.018 57.303 55.300 -0.025 0.000 1.089 55 M CB -1.786 30.799 32.600 -0.025 0.000 1.377 55 M HN 0.460 nan 8.290 nan 0.000 0.411 56 G N -0.550 108.236 108.800 -0.023 0.000 2.838 56 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.210 56 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.210 56 G C 0.703 175.583 174.900 -0.032 0.000 1.153 56 G CA -0.277 44.807 45.100 -0.025 0.000 0.778 56 G HN 0.412 nan 8.290 nan 0.000 0.539 57 N N 1.477 120.157 118.700 -0.034 0.000 2.414 57 N HA 0.044 4.784 4.740 -0.001 0.000 0.268 57 N C -1.410 174.046 175.510 -0.090 0.000 1.286 57 N CA -1.109 51.910 53.050 -0.052 0.000 0.896 57 N CB 1.831 40.295 38.487 -0.037 0.000 1.093 57 N HN -0.053 nan 8.380 nan 0.000 0.480 58 P HA -0.109 nan 4.420 nan 0.000 0.216 58 P C 0.832 178.031 177.300 -0.169 0.000 1.150 58 P CA 1.493 64.533 63.100 -0.099 0.000 0.837 58 P CB 0.308 31.962 31.700 -0.075 0.000 0.786 59 K N -0.719 119.511 120.400 -0.284 0.000 2.211 59 K HA -0.035 4.285 4.320 -0.001 0.000 0.203 59 K C 1.847 177.986 176.600 -0.768 0.000 1.050 59 K CA 0.797 56.733 56.287 -0.586 0.000 0.945 59 K CB -0.484 31.525 32.500 -0.819 0.000 0.732 59 K HN 0.016 nan 8.250 nan 0.000 0.451 60 V N 1.618 121.275 119.914 -0.430 0.000 2.453 60 V HA -0.207 3.912 4.120 -0.001 0.000 0.247 60 V C 1.828 177.891 176.094 -0.050 0.000 1.048 60 V CA 1.622 63.840 62.300 -0.137 0.000 1.049 60 V CB -0.236 31.566 31.823 -0.035 0.000 0.672 60 V HN 0.273 nan 8.190 nan 0.000 0.457 61 K N 0.514 120.868 120.400 -0.076 0.000 2.103 61 K HA 0.008 4.328 4.320 -0.001 0.000 0.204 61 K C 2.276 178.868 176.600 -0.013 0.000 1.052 61 K CA 1.286 57.553 56.287 -0.035 0.000 0.945 61 K CB -0.330 32.147 32.500 -0.039 0.000 0.722 61 K HN 0.440 nan 8.250 nan 0.000 0.443 62 A N 1.131 123.932 122.820 -0.032 0.000 1.898 62 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 62 A C 1.980 179.628 177.584 0.107 0.000 1.181 62 A CA 1.618 53.664 52.037 0.016 0.000 0.620 62 A CB -0.663 18.329 19.000 -0.012 0.000 0.819 62 A HN 0.317 nan 8.150 nan 0.000 0.442 63 H N -0.203 118.880 119.070 0.022 0.000 2.423 63 H HA 0.026 4.582 4.556 -0.001 0.000 0.297 63 H C 2.091 177.517 175.328 0.163 0.000 1.075 63 H CA 1.426 57.577 56.048 0.171 0.000 1.342 63 H CB -0.500 29.502 29.762 0.399 0.000 1.395 63 H HN 0.336 nan 8.280 nan 0.000 0.530 64 G N 0.041 108.857 108.800 0.027 0.000 2.422 64 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 64 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 64 G C 1.745 176.638 174.900 -0.012 0.000 1.140 64 G CA 0.605 45.684 45.100 -0.035 0.000 0.775 64 G HN 0.410 nan 8.290 nan 0.000 0.545 65 K N 0.423 120.834 120.400 0.018 0.000 2.032 65 K HA -0.074 4.245 4.320 -0.001 0.000 0.209 65 K C 2.434 179.073 176.600 0.065 0.000 1.048 65 K CA 1.465 57.778 56.287 0.044 0.000 0.927 65 K CB -0.185 32.343 32.500 0.047 0.000 0.712 65 K HN 0.188 nan 8.250 nan 0.000 0.441 66 K N 0.123 120.556 120.400 0.054 0.000 2.020 66 K HA -0.182 4.138 4.320 -0.001 0.000 0.212 66 K C 1.986 178.624 176.600 0.063 0.000 1.050 66 K CA 1.865 58.195 56.287 0.072 0.000 0.929 66 K CB -0.270 32.281 32.500 0.085 0.000 0.714 66 K HN -0.000 nan 8.250 nan 0.000 0.443 67 V N 1.864 121.762 119.914 -0.027 0.000 2.231 67 V HA -0.330 3.790 4.120 -0.001 0.000 0.250 67 V C 2.357 178.561 176.094 0.183 0.000 1.058 67 V CA 1.894 64.226 62.300 0.052 0.000 1.022 67 V CB -0.390 31.435 31.823 0.003 0.000 0.640 67 V HN 0.380 nan 8.190 nan 0.000 0.445 68 L N -0.272 121.055 121.223 0.174 0.000 2.013 68 L HA -0.191 4.148 4.340 -0.001 0.000 0.212 68 L C 2.616 179.697 176.870 0.352 0.000 1.073 68 L CA 2.076 57.094 54.840 0.297 0.000 0.753 68 L CB -1.465 40.736 42.059 0.236 0.000 0.890 68 L HN 0.550 nan 8.230 nan 0.000 0.432 69 G N -0.216 108.731 108.800 0.245 0.000 2.631 69 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.219 69 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.219 69 G C 1.708 176.746 174.900 0.231 0.000 1.214 69 G CA 1.451 46.682 45.100 0.219 0.000 0.785 69 G HN 0.532 nan 8.290 nan 0.000 0.596 70 A N 0.059 123.020 122.820 0.235 0.000 1.915 70 A HA -0.085 4.235 4.320 -0.001 0.000 0.220 70 A C 2.247 180.024 177.584 0.322 0.000 1.198 70 A CA 2.011 54.218 52.037 0.284 0.000 0.647 70 A CB -0.684 18.521 19.000 0.341 0.000 0.825 70 A HN 0.366 nan 8.150 nan 0.000 0.456 71 F N 0.746 120.806 119.950 0.182 0.000 2.010 71 F HA -0.208 4.318 4.527 -0.001 0.000 0.296 71 F C 2.883 178.639 175.800 -0.073 0.000 1.146 71 F CA 2.241 60.284 58.000 0.073 0.000 1.181 71 F CB -0.555 38.467 39.000 0.038 0.000 0.965 71 F HN 0.212 nan 8.300 nan 0.000 0.480 72 S N -0.312 115.515 115.700 0.212 0.000 2.399 72 S HA -0.337 4.133 4.470 -0.001 0.000 0.235 72 S C 1.459 176.050 174.600 -0.015 0.000 1.063 72 S CA 2.121 60.373 58.200 0.087 0.000 1.070 72 S CB -0.740 62.691 63.200 0.386 0.000 0.904 72 S HN 0.467 nan 8.310 nan 0.000 0.456 73 D N 0.038 120.461 120.400 0.039 0.000 2.289 73 D HA 0.130 4.770 4.640 -0.001 0.000 0.207 73 D C 2.056 178.314 176.300 -0.070 0.000 0.966 73 D CA 0.812 54.818 54.000 0.009 0.000 0.868 73 D CB -0.306 40.500 40.800 0.010 0.000 0.943 73 D HN 0.437 nan 8.370 nan 0.000 0.514 74 G N 0.166 108.871 108.800 -0.159 0.000 2.430 74 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.216 74 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.216 74 G C 1.446 176.245 174.900 -0.168 0.000 1.146 74 G CA 0.053 45.018 45.100 -0.224 0.000 0.793 74 G HN 0.221 nan 8.290 nan 0.000 0.537 75 L N 0.593 121.686 121.223 -0.217 0.000 2.376 75 L HA 0.090 4.429 4.340 -0.001 0.000 0.219 75 L C 2.909 179.659 176.870 -0.200 0.000 1.133 75 L CA 0.603 55.297 54.840 -0.244 0.000 0.816 75 L CB -0.031 41.798 42.059 -0.383 0.000 0.933 75 L HN 0.307 nan 8.230 nan 0.000 0.449 76 A N -1.742 120.968 122.820 -0.183 0.000 2.251 76 A HA -0.002 4.317 4.320 -0.001 0.000 0.209 76 A C 0.398 177.617 177.584 -0.609 0.000 1.187 76 A CA 0.370 52.223 52.037 -0.306 0.000 0.823 76 A CB -0.472 18.381 19.000 -0.244 0.000 0.846 76 A HN 0.515 nan 8.150 nan 0.000 0.486 77 H N -1.416 117.561 119.070 -0.155 0.000 3.074 77 H HA 0.295 4.851 4.556 -0.001 0.000 0.227 77 H C 0.823 176.059 175.328 -0.153 0.000 1.365 77 H CA -0.419 55.536 56.048 -0.154 0.000 1.078 77 H CB 0.050 29.698 29.762 -0.190 0.000 2.347 77 H HN 0.203 nan 8.280 nan 0.000 0.567 78 L N -0.052 121.123 121.223 -0.080 0.000 2.270 78 L HA -0.199 4.141 4.340 -0.001 0.000 0.217 78 L C 1.064 177.896 176.870 -0.064 0.000 1.107 78 L CA 1.485 56.273 54.840 -0.087 0.000 0.772 78 L CB 0.041 42.035 42.059 -0.108 0.000 0.902 78 L HN 0.524 nan 8.230 nan 0.000 0.439 79 D N -0.745 119.626 120.400 -0.048 0.000 2.342 79 D HA 0.006 4.645 4.640 -0.001 0.000 0.221 79 D C 0.319 176.596 176.300 -0.038 0.000 1.101 79 D CA 0.308 54.283 54.000 -0.042 0.000 0.837 79 D CB 0.277 41.053 40.800 -0.040 0.000 0.938 79 D HN 0.188 nan 8.370 nan 0.000 0.508 80 N N 0.503 119.177 118.700 -0.042 0.000 2.604 80 N HA 0.086 4.825 4.740 -0.001 0.000 0.284 80 N C 1.006 176.450 175.510 -0.110 0.000 1.716 80 N CA -0.054 52.956 53.050 -0.067 0.000 0.859 80 N CB 0.064 38.515 38.487 -0.060 0.000 1.403 80 N HN -0.069 nan 8.380 nan 0.000 0.501 81 L N 0.306 121.476 121.223 -0.089 0.000 1.994 81 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 81 L C 2.040 178.890 176.870 -0.033 0.000 1.071 81 L CA 1.186 55.984 54.840 -0.069 0.000 0.745 81 L CB -0.214 41.852 42.059 0.011 0.000 0.892 81 L HN 0.281 nan 8.230 nan 0.000 0.431 82 K N -0.057 120.310 120.400 -0.056 0.000 2.059 82 K HA -0.202 4.118 4.320 -0.001 0.000 0.212 82 K C 2.052 178.639 176.600 -0.022 0.000 1.050 82 K CA 1.605 57.855 56.287 -0.062 0.000 0.927 82 K CB -0.537 31.834 32.500 -0.216 0.000 0.714 82 K HN 0.462 nan 8.250 nan 0.000 0.447 83 G N 0.234 108.990 108.800 -0.073 0.000 2.394 83 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.214 83 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.214 83 G C 1.460 176.271 174.900 -0.149 0.000 1.176 83 G CA 1.151 46.202 45.100 -0.082 0.000 0.786 83 G HN 0.210 nan 8.290 nan 0.000 0.533 84 T N 1.234 115.624 114.554 -0.274 0.000 2.685 84 T HA -0.145 4.205 4.350 -0.001 0.000 0.268 84 T C 1.540 175.927 174.700 -0.521 0.000 1.034 84 T CA 1.155 62.959 62.100 -0.494 0.000 1.149 84 T CB -0.304 68.136 68.868 -0.713 0.000 0.860 84 T HN 0.210 nan 8.240 nan 0.000 0.449 85 F N 0.590 120.469 119.950 -0.117 0.000 2.645 85 F HA 0.565 5.092 4.527 -0.000 0.000 0.300 85 F C 1.888 177.659 175.800 -0.047 0.000 1.115 85 F CA -1.064 56.873 58.000 -0.104 0.000 1.355 85 F CB -0.669 38.236 39.000 -0.158 0.000 1.026 85 F HN 0.094 nan 8.300 nan 0.000 0.536 86 A N 0.030 122.904 122.820 0.091 0.000 1.972 86 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 86 A C 2.283 179.922 177.584 0.090 0.000 1.169 86 A CA 2.279 54.376 52.037 0.100 0.000 0.635 86 A CB -1.075 17.963 19.000 0.063 0.000 0.810 86 A HN 0.378 nan 8.150 nan 0.000 0.446 87 T N -2.383 112.213 114.554 0.071 0.000 2.985 87 T HA 0.049 4.399 4.350 -0.001 0.000 0.266 87 T C 1.584 176.350 174.700 0.110 0.000 1.076 87 T CA 0.980 63.121 62.100 0.069 0.000 1.135 87 T CB -0.128 68.767 68.868 0.045 0.000 0.890 87 T HN 0.112 nan 8.240 nan 0.000 0.480 88 L N 1.388 122.700 121.223 0.149 0.000 2.162 88 L HA 0.266 4.606 4.340 -0.001 0.000 0.205 88 L C 2.784 179.789 176.870 0.223 0.000 1.086 88 L CA 0.970 55.932 54.840 0.203 0.000 0.778 88 L CB -1.171 41.002 42.059 0.189 0.000 0.928 88 L HN 0.337 nan 8.230 nan 0.000 0.446 89 S N -0.475 115.310 115.700 0.141 0.000 2.351 89 S HA -0.253 4.217 4.470 -0.001 0.000 0.220 89 S C 1.910 176.581 174.600 0.119 0.000 1.035 89 S CA 1.742 60.051 58.200 0.181 0.000 1.031 89 S CB -0.169 63.151 63.200 0.201 0.000 0.928 89 S HN 0.478 nan 8.310 nan 0.000 0.433 90 E N -0.004 120.241 120.200 0.076 0.000 2.108 90 E HA -0.241 4.109 4.350 -0.001 0.000 0.203 90 E C 2.051 178.639 176.600 -0.020 0.000 1.022 90 E CA 1.732 58.138 56.400 0.011 0.000 0.823 90 E CB -0.349 29.369 29.700 0.029 0.000 0.744 90 E HN 0.442 nan 8.360 nan 0.000 0.456 91 L N 0.250 121.504 121.223 0.053 0.000 1.994 91 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 91 L C 1.999 178.835 176.870 -0.057 0.000 1.071 91 L CA 2.048 56.890 54.840 0.004 0.000 0.745 91 L CB -0.431 41.659 42.059 0.051 0.000 0.892 91 L HN 0.154 nan 8.230 nan 0.000 0.431 92 H N -2.044 117.018 119.070 -0.013 0.000 2.456 92 H HA -0.168 4.387 4.556 -0.001 0.000 0.296 92 H C 2.299 177.560 175.328 -0.111 0.000 1.079 92 H CA 1.537 57.611 56.048 0.044 0.000 1.322 92 H CB -0.497 29.459 29.762 0.323 0.000 1.388 92 H HN 0.594 nan 8.280 nan 0.000 0.538 93 C N 0.121 119.220 119.300 -0.335 0.000 2.668 93 C HA -0.040 4.419 4.460 -0.001 0.000 0.283 93 C C 2.214 176.972 174.990 -0.387 0.000 1.317 93 C CA 0.727 59.254 59.018 -0.818 0.000 1.696 93 C CB -0.328 26.556 27.740 -1.427 0.000 2.138 93 C HN 0.471 nan 8.230 nan 0.000 0.520 94 D N 0.671 120.910 120.400 -0.268 0.000 2.123 94 D HA -0.034 4.606 4.640 -0.001 0.000 0.200 94 D C 2.155 178.273 176.300 -0.304 0.000 0.976 94 D CA 1.258 55.161 54.000 -0.161 0.000 0.831 94 D CB -0.307 40.487 40.800 -0.011 0.000 0.974 94 D HN 0.376 nan 8.370 nan 0.000 0.469 95 K N -0.185 120.026 120.400 -0.315 0.000 2.099 95 K HA 0.206 4.526 4.320 -0.001 0.000 0.203 95 K C 1.928 178.196 176.600 -0.554 0.000 1.047 95 K CA 0.448 56.527 56.287 -0.347 0.000 0.963 95 K CB -0.053 32.330 32.500 -0.195 0.000 0.759 95 K HN 0.091 nan 8.250 nan 0.000 0.451 96 L N -0.073 120.866 121.223 -0.473 0.000 2.590 96 L HA 0.176 4.516 4.340 -0.001 0.000 0.227 96 L C -0.516 176.256 176.870 -0.164 0.000 1.099 96 L CA -0.162 54.479 54.840 -0.332 0.000 0.872 96 L CB -0.366 41.515 42.059 -0.296 0.000 1.088 96 L HN 0.283 nan 8.230 nan 0.000 0.479 97 H N -0.372 118.707 119.070 0.014 0.000 2.680 97 H HA -0.102 4.454 4.556 -0.000 0.000 0.328 97 H C -0.529 174.889 175.328 0.149 0.000 1.139 97 H CA 0.112 56.207 56.048 0.079 0.000 1.124 97 H CB -1.871 27.939 29.762 0.081 0.000 1.584 97 H HN 0.100 nan 8.280 nan 0.000 0.410 98 V N 1.394 121.411 119.914 0.172 0.000 2.398 98 V HA 0.079 4.198 4.120 -0.001 0.000 0.286 98 V C 0.912 176.978 176.094 -0.047 0.000 1.026 98 V CA -0.737 61.540 62.300 -0.040 0.000 0.868 98 V CB 2.148 33.790 31.823 -0.302 0.000 0.982 98 V HN 0.367 nan 8.190 nan 0.000 0.443 99 D N 6.683 127.049 120.400 -0.057 0.000 2.450 99 D HA 0.099 4.739 4.640 -0.001 0.000 0.247 99 D C -1.626 174.416 176.300 -0.430 0.000 1.162 99 D CA -1.582 52.322 54.000 -0.161 0.000 0.879 99 D CB 1.947 42.710 40.800 -0.062 0.000 1.163 99 D HN 0.243 nan 8.370 nan 0.000 0.472 100 P HA -0.101 nan 4.420 nan 0.000 0.228 100 P C 0.885 177.925 177.300 -0.435 0.000 1.151 100 P CA 0.559 63.215 63.100 -0.740 0.000 0.770 100 P CB 0.372 31.741 31.700 -0.551 0.000 0.786 101 E N 0.096 120.131 120.200 -0.275 0.000 2.160 101 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 101 E C 1.478 178.004 176.600 -0.123 0.000 0.991 101 E CA 1.329 57.645 56.400 -0.141 0.000 0.810 101 E CB -1.106 28.537 29.700 -0.095 0.000 0.742 101 E HN 0.322 nan 8.360 nan 0.000 0.466 102 N N -1.100 117.477 118.700 -0.206 0.000 2.381 102 N HA -0.109 4.631 4.740 -0.001 0.000 0.182 102 N C 1.006 176.498 175.510 -0.030 0.000 1.025 102 N CA 0.463 53.446 53.050 -0.112 0.000 0.888 102 N CB -0.090 38.326 38.487 -0.119 0.000 0.965 102 N HN 0.103 nan 8.380 nan 0.000 0.438 103 F N 1.312 121.245 119.950 -0.028 0.000 2.186 103 F HA -0.020 4.508 4.527 0.000 0.000 0.299 103 F C 2.138 177.934 175.800 -0.008 0.000 1.090 103 F CA 0.819 58.800 58.000 -0.031 0.000 1.307 103 F CB -0.493 38.462 39.000 -0.075 0.000 1.019 103 F HN -0.017 nan 8.300 nan 0.000 0.489 104 R N -0.028 120.571 120.500 0.165 0.000 2.092 104 R HA -0.099 4.241 4.340 -0.001 0.000 0.231 104 R C 2.239 178.585 176.300 0.077 0.000 1.119 104 R CA 1.074 57.237 56.100 0.105 0.000 0.970 104 R CB -0.731 29.605 30.300 0.059 0.000 0.864 104 R HN 0.305 nan 8.270 nan 0.000 0.440 105 L N 0.484 121.720 121.223 0.022 0.000 1.994 105 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 105 L C 2.448 179.356 176.870 0.063 0.000 1.071 105 L CA 0.905 55.717 54.840 -0.046 0.000 0.745 105 L CB -0.480 41.413 42.059 -0.275 0.000 0.892 105 L HN 0.153 nan 8.230 nan 0.000 0.431 106 L N 0.116 121.398 121.223 0.098 0.000 2.013 106 L HA -0.180 4.160 4.340 -0.001 0.000 0.212 106 L C 2.320 179.252 176.870 0.105 0.000 1.073 106 L CA 2.272 57.183 54.840 0.119 0.000 0.753 106 L CB -1.030 41.125 42.059 0.161 0.000 0.890 106 L HN 0.214 nan 8.230 nan 0.000 0.432 107 G N -1.097 107.784 108.800 0.135 0.000 2.421 107 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.216 107 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.216 107 G C 1.467 176.440 174.900 0.121 0.000 1.171 107 G CA 0.789 45.978 45.100 0.149 0.000 0.775 107 G HN 0.445 nan 8.290 nan 0.000 0.543 108 N N 0.238 119.010 118.700 0.120 0.000 2.244 108 N HA -0.069 4.670 4.740 -0.001 0.000 0.183 108 N C 2.211 177.782 175.510 0.102 0.000 1.016 108 N CA 0.703 53.825 53.050 0.120 0.000 0.866 108 N CB -0.163 38.397 38.487 0.122 0.000 0.980 108 N HN 0.159 nan 8.380 nan 0.000 0.430 109 V N 1.271 121.249 119.914 0.106 0.000 2.809 109 V HA -0.121 3.999 4.120 -0.001 0.000 0.256 109 V C 2.166 178.266 176.094 0.010 0.000 1.080 109 V CA 0.660 63.007 62.300 0.079 0.000 1.102 109 V CB -0.258 31.629 31.823 0.107 0.000 0.705 109 V HN 0.172 nan 8.190 nan 0.000 0.475 110 L N -0.236 120.988 121.223 0.001 0.000 2.023 110 L HA -0.046 4.294 4.340 -0.001 0.000 0.205 110 L C 2.401 179.222 176.870 -0.082 0.000 1.073 110 L CA 1.873 56.673 54.840 -0.067 0.000 0.745 110 L CB -0.708 41.271 42.059 -0.134 0.000 0.900 110 L HN 0.099 nan 8.230 nan 0.000 0.435 111 V N -0.678 119.230 119.914 -0.010 0.000 2.317 111 V HA -0.427 3.692 4.120 -0.001 0.000 0.251 111 V C 2.739 178.731 176.094 -0.169 0.000 1.065 111 V CA 2.081 64.386 62.300 0.008 0.000 1.049 111 V CB -0.839 31.099 31.823 0.191 0.000 0.651 111 V HN 0.688 nan 8.190 nan 0.000 0.450 112 C N -0.977 118.274 119.300 -0.081 0.000 2.413 112 C HA -0.126 4.334 4.460 -0.001 0.000 0.276 112 C C 2.718 177.623 174.990 -0.141 0.000 1.248 112 C CA 1.159 60.115 59.018 -0.102 0.000 1.742 112 C CB -0.804 26.909 27.740 -0.045 0.000 2.017 112 C HN 0.468 nan 8.230 nan 0.000 0.481 113 V N 0.680 120.522 119.914 -0.120 0.000 2.427 113 V HA -0.181 3.939 4.120 -0.001 0.000 0.248 113 V C 2.237 178.266 176.094 -0.108 0.000 1.051 113 V CA 1.645 63.906 62.300 -0.066 0.000 1.048 113 V CB -0.534 31.242 31.823 -0.078 0.000 0.666 113 V HN 0.548 nan 8.190 nan 0.000 0.456 114 L N 0.288 121.346 121.223 -0.275 0.000 1.994 114 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 114 L C 2.739 179.389 176.870 -0.367 0.000 1.071 114 L CA 1.762 56.419 54.840 -0.304 0.000 0.745 114 L CB -0.885 40.864 42.059 -0.516 0.000 0.892 114 L HN 0.337 nan 8.230 nan 0.000 0.431 115 A N -1.393 120.924 122.820 -0.837 0.000 2.024 115 A HA -0.286 4.033 4.320 -0.001 0.000 0.220 115 A C 2.218 179.776 177.584 -0.042 0.000 1.164 115 A CA 1.734 53.455 52.037 -0.527 0.000 0.643 115 A CB -0.993 17.766 19.000 -0.401 0.000 0.806 115 A HN 0.577 nan 8.150 nan 0.000 0.451 116 H N -2.443 116.563 119.070 -0.106 0.000 2.470 116 H HA -0.030 4.526 4.556 -0.000 0.000 0.289 116 H C 1.868 177.180 175.328 -0.026 0.000 1.033 116 H CA 1.010 57.034 56.048 -0.039 0.000 1.331 116 H CB 0.035 29.779 29.762 -0.029 0.000 1.414 116 H HN 0.717 nan 8.280 nan 0.000 0.545 117 H N -1.034 117.911 119.070 -0.208 0.000 2.355 117 H HA -0.059 4.497 4.556 -0.001 0.000 0.303 117 H C 1.485 176.569 175.328 -0.407 0.000 1.061 117 H CA 1.046 56.838 56.048 -0.426 0.000 1.368 117 H CB 0.204 29.578 29.762 -0.648 0.000 1.412 117 H HN 0.308 nan 8.280 nan 0.000 0.523 118 F N 0.399 120.372 119.950 0.037 0.000 2.619 118 F HA 0.147 4.673 4.527 -0.001 0.000 0.293 118 F C 1.846 177.677 175.800 0.052 0.000 1.119 118 F CA 0.595 58.623 58.000 0.047 0.000 1.445 118 F CB 0.014 39.070 39.000 0.093 0.000 1.119 118 F HN 0.266 nan 8.300 nan 0.000 0.573 119 G N 1.720 110.641 108.800 0.201 0.000 2.575 119 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.267 119 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.267 119 G C 1.156 176.172 174.900 0.193 0.000 1.264 119 G CA 0.313 45.502 45.100 0.148 0.000 0.935 119 G HN 0.283 nan 8.290 nan 0.000 0.568 120 K N 1.062 121.542 120.400 0.134 0.000 2.385 120 K HA -0.212 4.108 4.320 -0.001 0.000 0.202 120 K C 1.784 178.467 176.600 0.137 0.000 1.044 120 K CA 2.526 58.885 56.287 0.120 0.000 0.933 120 K CB -0.444 32.104 32.500 0.080 0.000 0.744 120 K HN 0.784 nan 8.250 nan 0.000 0.479 121 E N -0.351 119.959 120.200 0.183 0.000 2.358 121 E HA -0.048 4.302 4.350 -0.001 0.000 0.195 121 E C -0.254 176.458 176.600 0.187 0.000 1.010 121 E CA -0.026 56.484 56.400 0.183 0.000 0.856 121 E CB -0.015 29.836 29.700 0.252 0.000 0.795 121 E HN 0.346 nan 8.360 nan 0.000 0.504 122 F N 2.293 122.287 119.950 0.074 0.000 2.640 122 F HA 0.113 4.640 4.527 -0.000 0.000 0.331 122 F C 0.269 176.096 175.800 0.044 0.000 1.200 122 F CA -0.527 57.491 58.000 0.030 0.000 1.278 122 F CB -0.302 38.730 39.000 0.054 0.000 1.571 122 F HN -0.213 nan 8.300 nan 0.000 0.576 123 T N 0.730 115.258 114.554 -0.044 0.000 2.791 123 T HA 0.080 4.430 4.350 -0.001 0.000 0.323 123 T C -1.518 173.099 174.700 -0.139 0.000 1.082 123 T CA -1.120 60.955 62.100 -0.042 0.000 1.084 123 T CB 0.680 69.530 68.868 -0.030 0.000 0.992 123 T HN 0.148 nan 8.240 nan 0.000 0.547 124 P HA -0.065 nan 4.420 nan 0.000 0.215 124 P C -1.410 175.829 177.300 -0.101 0.000 1.163 124 P CA 1.474 64.536 63.100 -0.064 0.000 0.894 124 P CB -1.225 30.467 31.700 -0.013 0.000 0.791 125 P HA -0.119 nan 4.420 nan 0.000 0.215 125 P C 1.703 178.939 177.300 -0.108 0.000 1.153 125 P CA 1.077 64.133 63.100 -0.072 0.000 0.853 125 P CB -0.492 31.179 31.700 -0.049 0.000 0.788 126 V N -0.104 119.712 119.914 -0.164 0.000 2.295 126 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 126 V C 2.707 178.642 176.094 -0.266 0.000 1.049 126 V CA 1.955 64.141 62.300 -0.189 0.000 1.024 126 V CB -1.216 30.463 31.823 -0.240 0.000 0.648 126 V HN 0.194 nan 8.190 nan 0.000 0.447 127 Q N -0.401 119.049 119.800 -0.583 0.000 2.152 127 Q HA -0.261 4.079 4.340 -0.001 0.000 0.206 127 Q C 2.195 178.163 176.000 -0.054 0.000 0.985 127 Q CA 2.087 57.605 55.803 -0.474 0.000 0.863 127 Q CB -0.225 28.318 28.738 -0.324 0.000 0.904 127 Q HN 0.673 nan 8.270 nan 0.000 0.422 128 A N 0.523 123.307 122.820 -0.059 0.000 1.898 128 A HA -0.058 4.262 4.320 -0.001 0.000 0.216 128 A C 2.277 179.863 177.584 0.004 0.000 1.181 128 A CA 1.465 53.501 52.037 -0.001 0.000 0.620 128 A CB -0.915 18.079 19.000 -0.009 0.000 0.819 128 A HN 0.544 nan 8.150 nan 0.000 0.442 129 A N -1.110 121.688 122.820 -0.037 0.000 1.873 129 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 129 A C 2.095 179.611 177.584 -0.113 0.000 1.193 129 A CA 1.775 53.753 52.037 -0.098 0.000 0.629 129 A CB -0.984 17.916 19.000 -0.166 0.000 0.826 129 A HN 0.579 nan 8.150 nan 0.000 0.447 130 Y N 0.181 120.491 120.300 0.016 0.000 2.224 130 Y HA -0.226 4.323 4.550 -0.001 0.000 0.289 130 Y C 2.879 178.851 175.900 0.120 0.000 1.146 130 Y CA 1.801 59.963 58.100 0.104 0.000 1.182 130 Y CB -0.124 38.455 38.460 0.198 0.000 0.983 130 Y HN 0.343 nan 8.280 nan 0.000 0.524 131 Q N 0.345 120.273 119.800 0.214 0.000 2.124 131 Q HA -0.191 4.149 4.340 -0.001 0.000 0.202 131 Q C 2.066 178.129 176.000 0.106 0.000 0.977 131 Q CA 1.344 57.245 55.803 0.162 0.000 0.850 131 Q CB -0.265 28.547 28.738 0.123 0.000 0.901 131 Q HN 0.515 nan 8.270 nan 0.000 0.429 132 K N -0.059 120.378 120.400 0.062 0.000 2.097 132 K HA -0.065 4.255 4.320 -0.001 0.000 0.205 132 K C 2.176 178.786 176.600 0.017 0.000 1.050 132 K CA 0.918 57.225 56.287 0.034 0.000 0.938 132 K CB 0.051 32.563 32.500 0.021 0.000 0.718 132 K HN -0.015 nan 8.250 nan 0.000 0.442 133 V N 1.255 121.170 119.914 0.001 0.000 2.379 133 V HA -0.192 3.927 4.120 -0.001 0.000 0.245 133 V C 2.286 178.410 176.094 0.050 0.000 1.044 133 V CA 1.736 64.025 62.300 -0.018 0.000 1.036 133 V CB -0.134 31.634 31.823 -0.091 0.000 0.664 133 V HN 0.227 nan 8.190 nan 0.000 0.453 134 V N -1.212 118.810 119.914 0.180 0.000 2.667 134 V HA -0.029 4.090 4.120 -0.001 0.000 0.252 134 V C 2.389 178.544 176.094 0.101 0.000 1.065 134 V CA 1.661 64.106 62.300 0.240 0.000 1.083 134 V CB -1.131 30.884 31.823 0.319 0.000 0.692 134 V HN 0.358 nan 8.190 nan 0.000 0.468 135 A N 1.530 124.395 122.820 0.075 0.000 1.898 135 A HA 0.115 4.435 4.320 -0.001 0.000 0.216 135 A C 2.388 179.971 177.584 -0.002 0.000 1.181 135 A CA 1.785 53.846 52.037 0.041 0.000 0.620 135 A CB -1.464 17.561 19.000 0.043 0.000 0.819 135 A HN 0.658 nan 8.150 nan 0.000 0.442 136 G N -0.319 108.470 108.800 -0.019 0.000 2.446 136 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.217 136 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.217 136 G C 1.520 176.368 174.900 -0.087 0.000 1.168 136 G CA 1.351 46.425 45.100 -0.044 0.000 0.771 136 G HN 0.317 nan 8.290 nan 0.000 0.551 137 V N 1.574 121.395 119.914 -0.155 0.000 2.332 137 V HA -0.158 3.962 4.120 -0.001 0.000 0.248 137 V C 3.310 179.182 176.094 -0.370 0.000 1.055 137 V CA 2.083 64.178 62.300 -0.342 0.000 1.038 137 V CB -0.840 30.637 31.823 -0.577 0.000 0.651 137 V HN 0.493 nan 8.190 nan 0.000 0.450 138 A N 0.466 123.169 122.820 -0.196 0.000 1.969 138 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 138 A C 2.040 179.585 177.584 -0.065 0.000 1.169 138 A CA 1.788 53.746 52.037 -0.132 0.000 0.635 138 A CB -0.526 18.502 19.000 0.046 0.000 0.810 138 A HN 0.624 nan 8.150 nan 0.000 0.445 139 N N 0.841 119.515 118.700 -0.042 0.000 2.171 139 N HA -0.040 4.700 4.740 -0.001 0.000 0.184 139 N C 1.909 177.432 175.510 0.022 0.000 1.021 139 N CA 1.504 54.560 53.050 0.011 0.000 0.854 139 N CB -0.807 37.685 38.487 0.009 0.000 0.994 139 N HN 0.418 nan 8.380 nan 0.000 0.426 140 A N 1.872 124.673 122.820 -0.032 0.000 1.884 140 A HA -0.129 4.191 4.320 -0.001 0.000 0.219 140 A C 2.334 179.933 177.584 0.025 0.000 1.197 140 A CA 1.238 53.285 52.037 0.016 0.000 0.637 140 A CB -1.054 17.992 19.000 0.078 0.000 0.827 140 A HN 0.246 nan 8.150 nan 0.000 0.450 141 L N -1.195 119.907 121.223 -0.202 0.000 2.187 141 L HA -0.185 4.154 4.340 -0.001 0.000 0.213 141 L C 2.718 179.701 176.870 0.187 0.000 1.100 141 L CA 0.948 55.636 54.840 -0.253 0.000 0.765 141 L CB -0.289 41.133 42.059 -1.062 0.000 0.904 141 L HN 0.480 nan 8.230 nan 0.000 0.437 142 A N -2.066 120.879 122.820 0.207 0.000 2.251 142 A HA -0.131 4.189 4.320 -0.001 0.000 0.209 142 A C 1.796 179.548 177.584 0.280 0.000 1.187 142 A CA 0.306 52.469 52.037 0.210 0.000 0.823 142 A CB -0.564 18.464 19.000 0.047 0.000 0.846 142 A HN 0.421 nan 8.150 nan 0.000 0.486 143 H N 0.542 119.715 119.070 0.172 0.000 2.389 143 H HA 0.039 4.595 4.556 -0.001 0.000 0.299 143 H C 1.276 176.709 175.328 0.174 0.000 1.081 143 H CA 1.758 57.889 56.048 0.139 0.000 1.345 143 H CB 0.295 30.111 29.762 0.089 0.000 1.393 143 H HN 0.178 nan 8.280 nan 0.000 0.520 144 K N 0.092 120.569 120.400 0.129 0.000 2.374 144 K HA 0.007 4.326 4.320 -0.001 0.000 0.196 144 K C -0.522 176.165 176.600 0.144 0.000 1.023 144 K CA -0.229 56.086 56.287 0.046 0.000 1.103 144 K CB -0.134 32.413 32.500 0.078 0.000 0.848 144 K HN 0.276 nan 8.250 nan 0.000 0.528 145 Y N 2.438 122.775 120.300 0.063 0.000 2.721 145 Y HA -0.123 4.426 4.550 -0.001 0.000 0.329 145 Y C 1.200 177.125 175.900 0.042 0.000 1.211 145 Y CA 0.466 58.591 58.100 0.041 0.000 1.512 145 Y CB 0.027 38.498 38.460 0.019 0.000 1.249 145 Y HN 0.270 nan 8.280 nan 0.000 0.549 146 H N 0.000 119.112 119.070 0.069 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.072 56.048 0.040 0.000 1.023 146 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496