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 2h5j_1_A DATA FIRST_RESID 34 DATA SEQUENCE DNSYKMDYPE MGLCIIINNK NFHKSTGMTS RSGTDVDAAN LRETFRNLKY DATA SEQUENCE EVRNKNDLTR EEIVELMRDV SKEDHSKRSS FVCVLLSHGE EGIIFGTNGP DATA SEQUENCE VDLKKITNFF RGDRCRSLTG KPKLFIIQAC RGTELDCGIE T 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.262 176.300 -0.064 0.000 2.045 34 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 34 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 35 N N -0.244 118.422 118.700 -0.057 0.000 2.353 35 N HA 0.123 4.864 4.740 0.002 0.000 0.185 35 N C -0.455 174.992 175.510 -0.105 0.000 1.098 35 N CA 0.381 53.387 53.050 -0.074 0.000 0.872 35 N CB 0.985 39.446 38.487 -0.043 0.000 0.970 35 N HN -0.023 nan 8.380 nan 0.000 0.467 36 S N 0.203 115.846 115.700 -0.095 0.000 2.538 36 S HA 0.381 4.852 4.470 0.002 0.000 0.288 36 S C -0.812 173.752 174.600 -0.061 0.000 1.108 36 S CA -0.640 57.515 58.200 -0.075 0.000 0.971 36 S CB 1.295 64.497 63.200 0.005 0.000 1.041 36 S HN 0.041 nan 8.310 nan 0.000 0.483 37 Y N 2.318 122.655 120.300 0.062 0.000 2.702 37 Y HA 0.056 4.608 4.550 0.003 0.000 0.336 37 Y C 1.082 177.039 175.900 0.094 0.000 1.235 37 Y CA 0.291 58.441 58.100 0.084 0.000 1.492 37 Y CB 0.398 38.914 38.460 0.094 0.000 1.308 37 Y HN 0.491 nan 8.280 nan 0.000 0.589 38 K N 3.632 124.214 120.400 0.304 0.000 2.382 38 K HA 0.052 4.374 4.320 0.002 0.000 0.286 38 K C -0.131 176.641 176.600 0.287 0.000 1.062 38 K CA -0.004 56.416 56.287 0.222 0.000 1.000 38 K CB 0.116 32.728 32.500 0.187 0.000 0.954 38 K HN 0.660 nan 8.250 nan 0.000 0.470 39 M N 3.542 123.255 119.600 0.188 0.000 2.496 39 M HA 0.030 4.512 4.480 0.002 0.000 0.330 39 M C -0.263 176.112 176.300 0.124 0.000 1.133 39 M CA 0.047 55.454 55.300 0.179 0.000 0.964 39 M CB 0.358 33.037 32.600 0.133 0.000 1.401 39 M HN 0.576 nan 8.290 nan 0.000 0.520 40 D N -0.955 119.492 120.400 0.078 0.000 2.525 40 D HA 0.047 4.688 4.640 0.002 0.000 0.229 40 D C 0.036 176.323 176.300 -0.022 0.000 1.202 40 D CA -0.347 53.660 54.000 0.012 0.000 0.828 40 D CB -0.503 40.279 40.800 -0.030 0.000 1.008 40 D HN 0.075 nan 8.370 nan 0.000 0.493 41 Y N 0.980 121.286 120.300 0.010 0.000 2.459 41 Y HA 0.119 4.670 4.550 0.001 0.000 0.349 41 Y C -0.758 175.138 175.900 -0.005 0.000 1.266 41 Y CA -1.213 56.893 58.100 0.009 0.000 1.483 41 Y CB -0.029 38.442 38.460 0.018 0.000 1.362 41 Y HN -0.104 nan 8.280 nan 0.000 0.628 42 P HA -0.132 nan 4.420 nan 0.000 0.216 42 P C -0.733 176.599 177.300 0.054 0.000 1.150 42 P CA 1.594 64.741 63.100 0.078 0.000 0.837 42 P CB 0.305 32.047 31.700 0.070 0.000 0.786 43 E N -1.815 118.421 120.200 0.061 0.000 2.212 43 E HA 0.245 4.596 4.350 0.002 0.000 0.268 43 E C 0.850 177.422 176.600 -0.047 0.000 0.902 43 E CA -0.703 55.695 56.400 -0.003 0.000 0.779 43 E CB 1.061 30.759 29.700 -0.003 0.000 1.172 43 E HN -0.168 nan 8.360 nan 0.000 0.409 44 M N 0.925 120.416 119.600 -0.181 0.000 2.117 44 M HA 0.054 4.535 4.480 0.002 0.000 0.262 44 M C 0.918 177.020 176.300 -0.329 0.000 1.065 44 M CA 1.488 56.552 55.300 -0.394 0.000 1.114 44 M CB -0.987 31.087 32.600 -0.876 0.000 1.361 44 M HN 0.814 nan 8.290 nan 0.000 0.408 45 G N -0.556 108.130 108.800 -0.190 0.000 2.353 45 G HA2 0.090 4.052 3.960 0.002 0.000 0.424 45 G HA3 0.090 4.052 3.960 0.002 0.000 0.424 45 G C -1.271 173.776 174.900 0.245 0.000 1.320 45 G CA -1.043 44.112 45.100 0.093 0.000 0.995 45 G HN 0.232 nan 8.290 nan 0.000 0.580 46 L N -0.760 120.650 121.223 0.312 0.000 2.399 46 L HA 0.617 4.959 4.340 0.002 0.000 0.266 46 L C 0.537 177.425 176.870 0.030 0.000 1.114 46 L CA -0.698 54.282 54.840 0.234 0.000 0.804 46 L CB 1.619 43.864 42.059 0.310 0.000 1.146 46 L HN 0.731 nan 8.230 nan 0.000 0.451 47 C N 4.760 123.998 119.300 -0.102 0.000 2.534 47 C HA 0.463 4.925 4.460 0.002 0.000 0.309 47 C C -0.152 174.641 174.990 -0.328 0.000 1.072 47 C CA -0.731 58.017 59.018 -0.449 0.000 1.441 47 C CB -0.674 26.701 27.740 -0.610 0.000 1.906 47 C HN 0.523 nan 8.230 nan 0.000 0.429 48 I N 6.536 126.890 120.570 -0.360 0.000 2.396 48 I HA 0.336 4.508 4.170 0.002 0.000 0.289 48 I C 0.287 176.271 176.117 -0.221 0.000 1.056 48 I CA -0.381 60.810 61.300 -0.183 0.000 1.365 48 I CB 0.674 38.652 38.000 -0.037 0.000 1.407 48 I HN 0.537 nan 8.210 nan 0.000 0.509 49 I N 7.406 127.893 120.570 -0.138 0.000 2.355 49 I HA 0.371 4.542 4.170 0.002 0.000 0.288 49 I C -0.005 176.084 176.117 -0.047 0.000 0.999 49 I CA -0.281 60.951 61.300 -0.112 0.000 1.163 49 I CB 1.364 39.307 38.000 -0.096 0.000 1.316 49 I HN 0.314 nan 8.210 nan 0.000 0.454 50 I N 5.697 126.251 120.570 -0.026 0.000 2.306 50 I HA 0.219 4.391 4.170 0.002 0.000 0.288 50 I C -0.181 175.944 176.117 0.013 0.000 1.036 50 I CA -0.356 60.947 61.300 0.005 0.000 1.221 50 I CB 0.898 38.917 38.000 0.033 0.000 1.385 50 I HN 0.519 nan 8.210 nan 0.000 0.472 51 N N 6.023 124.725 118.700 0.004 0.000 2.609 51 N HA 0.218 4.960 4.740 0.002 0.000 0.234 51 N C -0.972 174.533 175.510 -0.008 0.000 1.001 51 N CA -0.374 52.682 53.050 0.009 0.000 0.926 51 N CB 0.453 38.940 38.487 0.001 0.000 1.130 51 N HN 0.350 nan 8.380 nan 0.000 0.510 52 N N 2.391 121.102 118.700 0.018 0.000 2.437 52 N HA 0.175 4.917 4.740 0.002 0.000 0.259 52 N C 0.445 175.916 175.510 -0.065 0.000 0.983 52 N CA -0.192 52.804 53.050 -0.090 0.000 0.937 52 N CB 1.843 40.292 38.487 -0.063 0.000 1.122 52 N HN 0.594 nan 8.380 nan 0.000 0.499 53 K N 1.617 121.905 120.400 -0.186 0.000 2.344 53 K HA 0.234 4.556 4.320 0.002 0.000 0.200 53 K C -0.470 176.078 176.600 -0.087 0.000 1.132 53 K CA 0.284 56.552 56.287 -0.033 0.000 0.935 53 K CB 0.462 32.952 32.500 -0.017 0.000 1.089 53 K HN 0.354 nan 8.250 nan 0.000 0.496 54 N N 0.688 119.184 118.700 -0.340 0.000 2.392 54 N HA 0.253 4.995 4.740 0.002 0.000 0.283 54 N C -1.393 173.802 175.510 -0.524 0.000 1.003 54 N CA -0.216 52.697 53.050 -0.229 0.000 0.892 54 N CB 1.222 39.651 38.487 -0.095 0.000 1.193 54 N HN -0.060 nan 8.380 nan 0.000 0.487 55 F N 0.561 120.508 119.950 -0.005 0.000 2.538 55 F HA 0.316 4.845 4.527 0.002 0.000 0.325 55 F C 0.890 176.726 175.800 0.060 0.000 1.066 55 F CA -0.871 57.099 58.000 -0.049 0.000 0.946 55 F CB 0.939 39.911 39.000 -0.047 0.000 1.199 55 F HN 0.275 nan 8.300 nan 0.000 0.473 56 H N 1.584 120.778 119.070 0.206 0.000 2.707 56 H HA 0.121 4.679 4.556 0.003 0.000 0.359 56 H C 1.090 176.489 175.328 0.118 0.000 1.113 56 H CA -0.067 56.055 56.048 0.124 0.000 1.422 56 H CB 0.820 30.644 29.762 0.104 0.000 1.443 56 H HN 0.601 nan 8.280 nan 0.000 0.591 57 K N 1.510 122.033 120.400 0.204 0.000 2.089 57 K HA -0.156 4.165 4.320 0.002 0.000 0.210 57 K C 1.335 177.998 176.600 0.105 0.000 1.048 57 K CA 1.704 58.062 56.287 0.118 0.000 0.926 57 K CB -0.084 32.460 32.500 0.074 0.000 0.714 57 K HN 0.618 nan 8.250 nan 0.000 0.448 58 S N -0.050 115.727 115.700 0.129 0.000 2.723 58 S HA -0.121 4.350 4.470 0.002 0.000 0.255 58 S C 1.257 175.938 174.600 0.134 0.000 0.981 58 S CA 1.380 59.653 58.200 0.122 0.000 0.986 58 S CB -0.605 62.681 63.200 0.144 0.000 0.770 58 S HN 0.541 nan 8.310 nan 0.000 0.546 59 T N -4.688 109.937 114.554 0.118 0.000 3.029 59 T HA 0.468 4.820 4.350 0.002 0.000 0.256 59 T C 1.373 176.060 174.700 -0.022 0.000 0.914 59 T CA 0.570 62.728 62.100 0.097 0.000 0.880 59 T CB -0.263 68.692 68.868 0.145 0.000 1.246 59 T HN 1.004 nan 8.240 nan 0.000 0.523 60 G N 2.107 110.894 108.800 -0.021 0.000 2.225 60 G HA2 -0.251 3.711 3.960 0.002 0.000 0.267 60 G HA3 -0.251 3.711 3.960 0.002 0.000 0.267 60 G C -0.168 174.618 174.900 -0.190 0.000 1.024 60 G CA 0.698 45.752 45.100 -0.077 0.000 0.784 60 G HN 0.627 nan 8.290 nan 0.000 0.507 61 M N 1.443 120.899 119.600 -0.240 0.000 2.180 61 M HA 0.487 4.968 4.480 0.002 0.000 0.350 61 M C 0.888 177.042 176.300 -0.243 0.000 1.125 61 M CA -0.102 54.926 55.300 -0.454 0.000 1.031 61 M CB 1.736 33.812 32.600 -0.874 0.000 1.623 61 M HN 0.369 nan 8.290 nan 0.000 0.451 62 T N 0.021 114.443 114.554 -0.219 0.000 2.904 62 T HA 0.358 4.709 4.350 0.002 0.000 0.290 62 T C 0.468 175.173 174.700 0.008 0.000 1.018 62 T CA -0.940 61.117 62.100 -0.072 0.000 1.075 62 T CB 1.126 69.953 68.868 -0.069 0.000 0.986 62 T HN 0.613 nan 8.240 nan 0.000 0.523 63 S N 0.988 116.740 115.700 0.087 0.000 2.642 63 S HA -0.020 4.451 4.470 0.002 0.000 0.308 63 S C 0.683 175.348 174.600 0.108 0.000 1.255 63 S CA -0.204 58.077 58.200 0.134 0.000 1.057 63 S CB -0.288 62.958 63.200 0.078 0.000 0.785 63 S HN 0.647 nan 8.310 nan 0.000 0.500 64 R N 3.797 124.397 120.500 0.166 0.000 4.071 64 R HA 0.135 4.477 4.340 0.002 0.000 0.220 64 R C 0.075 176.419 176.300 0.073 0.000 1.614 64 R CA -0.214 55.956 56.100 0.117 0.000 1.505 64 R CB 0.009 30.420 30.300 0.185 0.000 1.384 64 R HN 0.462 nan 8.270 nan 0.000 0.758 65 S N 0.471 116.199 115.700 0.047 0.000 2.563 65 S HA 0.148 4.619 4.470 0.002 0.000 0.294 65 S C 1.466 176.082 174.600 0.028 0.000 1.279 65 S CA 0.826 59.045 58.200 0.032 0.000 1.069 65 S CB 1.039 64.251 63.200 0.021 0.000 0.828 65 S HN 0.885 nan 8.310 nan 0.000 0.497 66 G N 2.411 111.226 108.800 0.025 0.000 2.254 66 G HA2 -0.303 3.659 3.960 0.002 0.000 0.225 66 G HA3 -0.303 3.659 3.960 0.002 0.000 0.225 66 G C 1.013 175.929 174.900 0.026 0.000 1.003 66 G CA 0.471 45.584 45.100 0.022 0.000 0.622 66 G HN 0.695 nan 8.290 nan 0.000 0.507 67 T N 0.539 115.114 114.554 0.036 0.000 2.788 67 T HA -0.051 4.301 4.350 0.002 0.000 0.268 67 T C 1.943 176.659 174.700 0.028 0.000 1.044 67 T CA 2.281 64.404 62.100 0.039 0.000 1.139 67 T CB -0.362 68.541 68.868 0.058 0.000 0.867 67 T HN 0.352 nan 8.240 nan 0.000 0.454 68 D N 0.448 120.862 120.400 0.022 0.000 2.219 68 D HA -0.030 4.611 4.640 0.002 0.000 0.205 68 D C 2.132 178.442 176.300 0.016 0.000 0.970 68 D CA 0.548 54.558 54.000 0.016 0.000 0.851 68 D CB -0.349 40.459 40.800 0.012 0.000 0.943 68 D HN 0.307 nan 8.370 nan 0.000 0.488 69 V N 1.236 121.160 119.914 0.016 0.000 2.427 69 V HA -0.201 3.920 4.120 0.002 0.000 0.248 69 V C 1.852 177.956 176.094 0.017 0.000 1.051 69 V CA 1.549 63.858 62.300 0.015 0.000 1.048 69 V CB -0.292 31.538 31.823 0.013 0.000 0.666 69 V HN 0.064 nan 8.190 nan 0.000 0.456 70 D N 0.574 120.986 120.400 0.020 0.000 2.084 70 D HA -0.107 4.535 4.640 0.002 0.000 0.196 70 D C 2.278 178.592 176.300 0.025 0.000 0.985 70 D CA 1.714 55.728 54.000 0.023 0.000 0.826 70 D CB -0.447 40.368 40.800 0.026 0.000 0.978 70 D HN 0.394 nan 8.370 nan 0.000 0.456 71 A N 0.889 123.721 122.820 0.020 0.000 1.940 71 A HA -0.123 4.198 4.320 0.002 0.000 0.219 71 A C 2.260 179.856 177.584 0.021 0.000 1.176 71 A CA 2.488 54.535 52.037 0.016 0.000 0.631 71 A CB -0.683 18.323 19.000 0.010 0.000 0.814 71 A HN 0.256 nan 8.150 nan 0.000 0.446 72 A N -0.340 122.491 122.820 0.020 0.000 1.930 72 A HA -0.120 4.201 4.320 0.002 0.000 0.215 72 A C 2.015 179.615 177.584 0.027 0.000 1.176 72 A CA 1.673 53.723 52.037 0.021 0.000 0.632 72 A CB -0.551 18.458 19.000 0.016 0.000 0.819 72 A HN 0.539 nan 8.150 nan 0.000 0.445 73 N N 0.462 119.177 118.700 0.025 0.000 2.084 73 N HA -0.097 4.644 4.740 0.002 0.000 0.190 73 N C 1.632 177.167 175.510 0.042 0.000 1.030 73 N CA 1.566 54.630 53.050 0.023 0.000 0.849 73 N CB -0.471 38.026 38.487 0.017 0.000 1.012 73 N HN 0.463 nan 8.380 nan 0.000 0.423 74 L N 0.630 121.894 121.223 0.067 0.000 2.012 74 L HA -0.178 4.164 4.340 0.002 0.000 0.210 74 L C 2.720 179.700 176.870 0.183 0.000 1.073 74 L CA 1.470 56.397 54.840 0.146 0.000 0.748 74 L CB -0.432 41.688 42.059 0.102 0.000 0.891 74 L HN 0.240 nan 8.230 nan 0.000 0.431 75 R N 0.234 120.792 120.500 0.096 0.000 2.083 75 R HA -0.268 4.074 4.340 0.002 0.000 0.237 75 R C 2.253 178.611 176.300 0.096 0.000 1.137 75 R CA 2.121 58.273 56.100 0.086 0.000 0.951 75 R CB -0.179 30.148 30.300 0.045 0.000 0.851 75 R HN 0.252 nan 8.270 nan 0.000 0.434 76 E N -0.356 119.881 120.200 0.061 0.000 2.106 76 E HA -0.102 4.249 4.350 0.002 0.000 0.192 76 E C 1.640 178.257 176.600 0.029 0.000 0.984 76 E CA 2.065 58.490 56.400 0.041 0.000 0.806 76 E CB -0.201 29.511 29.700 0.020 0.000 0.750 76 E HN 0.347 nan 8.360 nan 0.000 0.458 77 T N -0.184 114.375 114.554 0.008 0.000 2.674 77 T HA -0.104 4.247 4.350 0.002 0.000 0.265 77 T C 1.350 175.946 174.700 -0.174 0.000 1.039 77 T CA 1.514 63.548 62.100 -0.111 0.000 1.150 77 T CB -0.460 68.299 68.868 -0.181 0.000 0.864 77 T HN 0.165 nan 8.240 nan 0.000 0.427 78 F N 1.104 121.045 119.950 -0.015 0.000 2.325 78 F HA 0.144 4.672 4.527 0.002 0.000 0.299 78 F C 2.524 178.389 175.800 0.108 0.000 1.090 78 F CA 0.484 58.498 58.000 0.024 0.000 1.392 78 F CB -0.260 38.684 39.000 -0.094 0.000 1.053 78 F HN -0.032 nan 8.300 nan 0.000 0.521 79 R N 0.674 121.298 120.500 0.206 0.000 2.091 79 R HA -0.188 4.154 4.340 0.002 0.000 0.238 79 R C 1.857 178.214 176.300 0.096 0.000 1.136 79 R CA 1.743 57.926 56.100 0.139 0.000 0.959 79 R CB -0.327 30.025 30.300 0.087 0.000 0.856 79 R HN 0.195 nan 8.270 nan 0.000 0.437 80 N N 0.702 119.435 118.700 0.055 0.000 2.309 80 N HA -0.116 4.625 4.740 0.002 0.000 0.182 80 N C 1.517 177.047 175.510 0.033 0.000 1.018 80 N CA 0.938 54.002 53.050 0.023 0.000 0.876 80 N CB -0.032 38.447 38.487 -0.013 0.000 0.972 80 N HN 0.319 nan 8.380 nan 0.000 0.434 81 L N 0.618 121.885 121.223 0.072 0.000 2.591 81 L HA 0.108 4.449 4.340 0.002 0.000 0.228 81 L C 0.145 177.091 176.870 0.127 0.000 1.133 81 L CA 0.148 55.064 54.840 0.126 0.000 0.880 81 L CB -0.001 42.175 42.059 0.196 0.000 1.033 81 L HN -0.019 nan 8.230 nan 0.000 0.450 82 K N -1.798 118.666 120.400 0.106 0.000 3.338 82 K HA -0.190 4.132 4.320 0.002 0.000 0.292 82 K C -0.752 175.812 176.600 -0.059 0.000 1.268 82 K CA 0.678 56.971 56.287 0.011 0.000 0.853 82 K CB -2.550 29.919 32.500 -0.052 0.000 1.342 82 K HN 0.210 nan 8.250 nan 0.000 0.501 83 Y N 1.355 121.712 120.300 0.094 0.000 2.304 83 Y HA 0.181 4.733 4.550 0.002 0.000 0.327 83 Y C 1.333 177.262 175.900 0.048 0.000 1.209 83 Y CA -0.290 57.859 58.100 0.081 0.000 1.299 83 Y CB 0.743 39.274 38.460 0.118 0.000 1.249 83 Y HN 0.031 nan 8.280 nan 0.000 0.519 84 E N 2.718 123.018 120.200 0.168 0.000 1.858 84 E HA 0.217 4.569 4.350 0.002 0.000 0.267 84 E C -1.217 175.438 176.600 0.091 0.000 1.215 84 E CA -0.311 56.150 56.400 0.101 0.000 0.952 84 E CB 0.156 29.898 29.700 0.070 0.000 1.058 84 E HN 0.384 nan 8.360 nan 0.000 0.407 85 V N 5.253 125.212 119.914 0.076 0.000 2.530 85 V HA 0.223 4.345 4.120 0.002 0.000 0.282 85 V C 0.388 176.489 176.094 0.011 0.000 1.048 85 V CA -0.053 62.262 62.300 0.025 0.000 0.997 85 V CB 1.081 32.928 31.823 0.041 0.000 0.987 85 V HN 0.593 nan 8.190 nan 0.000 0.477 86 R N 3.616 124.109 120.500 -0.013 0.000 2.388 86 R HA 0.380 4.721 4.340 0.002 0.000 0.314 86 R C -0.679 175.610 176.300 -0.018 0.000 0.959 86 R CA -0.470 55.628 56.100 -0.003 0.000 0.851 86 R CB 1.343 31.652 30.300 0.014 0.000 1.168 86 R HN 0.710 nan 8.270 nan 0.000 0.472 87 N N 1.676 120.370 118.700 -0.011 0.000 2.455 87 N HA 0.166 4.907 4.740 0.002 0.000 0.280 87 N C -0.906 174.600 175.510 -0.007 0.000 1.055 87 N CA -0.327 52.714 53.050 -0.014 0.000 0.961 87 N CB 0.687 39.169 38.487 -0.008 0.000 1.121 87 N HN 0.060 nan 8.380 nan 0.000 0.476 88 K N 1.853 122.249 120.400 -0.008 0.000 2.259 88 K HA 0.408 4.729 4.320 0.002 0.000 0.252 88 K C -1.192 175.402 176.600 -0.010 0.000 0.936 88 K CA -0.665 55.620 56.287 -0.004 0.000 0.810 88 K CB 1.492 33.994 32.500 0.004 0.000 1.143 88 K HN 0.628 nan 8.250 nan 0.000 0.427 89 N N 1.279 119.969 118.700 -0.016 0.000 2.269 89 N HA 0.213 4.955 4.740 0.002 0.000 0.304 89 N C -1.516 173.965 175.510 -0.048 0.000 1.072 89 N CA -0.686 52.346 53.050 -0.029 0.000 0.802 89 N CB 1.118 39.589 38.487 -0.026 0.000 1.348 89 N HN 0.394 nan 8.380 nan 0.000 0.484 90 D N 1.286 121.634 120.400 -0.087 0.000 2.904 90 D HA -0.166 4.476 4.640 0.002 0.000 0.231 90 D C -0.922 175.320 176.300 -0.096 0.000 1.185 90 D CA 0.885 54.799 54.000 -0.143 0.000 0.783 90 D CB -0.615 40.105 40.800 -0.133 0.000 0.961 90 D HN 0.392 nan 8.370 nan 0.000 0.409 91 L N 0.486 121.667 121.223 -0.070 0.000 2.312 91 L HA 0.354 4.696 4.340 0.002 0.000 0.281 91 L C 1.713 178.564 176.870 -0.033 0.000 1.070 91 L CA -0.742 54.080 54.840 -0.030 0.000 0.805 91 L CB 1.335 43.395 42.059 0.001 0.000 1.174 91 L HN 0.163 nan 8.230 nan 0.000 0.434 92 T N -0.659 113.890 114.554 -0.008 0.000 2.701 92 T HA 0.127 4.478 4.350 0.002 0.000 0.303 92 T C 1.249 175.965 174.700 0.026 0.000 1.030 92 T CA -0.429 61.675 62.100 0.007 0.000 1.010 92 T CB 0.665 69.561 68.868 0.047 0.000 1.007 92 T HN 0.694 nan 8.240 nan 0.000 0.532 93 R N 0.936 121.456 120.500 0.033 0.000 2.083 93 R HA -0.083 4.259 4.340 0.002 0.000 0.237 93 R C 2.188 178.511 176.300 0.039 0.000 1.137 93 R CA 1.666 57.785 56.100 0.031 0.000 0.951 93 R CB -0.813 29.491 30.300 0.007 0.000 0.851 93 R HN 0.708 nan 8.270 nan 0.000 0.434 94 E N 1.251 121.474 120.200 0.037 0.000 2.085 94 E HA -0.190 4.162 4.350 0.002 0.000 0.194 94 E C 1.899 178.519 176.600 0.033 0.000 0.994 94 E CA 1.731 58.153 56.400 0.038 0.000 0.801 94 E CB -0.086 29.635 29.700 0.035 0.000 0.743 94 E HN 0.511 nan 8.360 nan 0.000 0.453 95 E N -0.012 120.205 120.200 0.029 0.000 2.208 95 E HA -0.104 4.248 4.350 0.002 0.000 0.193 95 E C 2.038 178.653 176.600 0.026 0.000 0.988 95 E CA 0.548 56.961 56.400 0.021 0.000 0.828 95 E CB -0.043 29.668 29.700 0.018 0.000 0.763 95 E HN 0.290 nan 8.360 nan 0.000 0.478 96 I N 0.451 121.046 120.570 0.042 0.000 2.202 96 I HA -0.238 3.933 4.170 0.002 0.000 0.242 96 I C 2.287 178.449 176.117 0.075 0.000 1.091 96 I CA 0.702 62.041 61.300 0.064 0.000 1.368 96 I CB -0.077 37.969 38.000 0.077 0.000 1.058 96 I HN -0.019 nan 8.210 nan 0.000 0.410 97 V N 0.688 120.652 119.914 0.083 0.000 2.287 97 V HA -0.261 3.860 4.120 0.002 0.000 0.248 97 V C 2.455 178.524 176.094 -0.042 0.000 1.053 97 V CA 1.786 64.155 62.300 0.115 0.000 1.027 97 V CB -0.622 31.293 31.823 0.154 0.000 0.646 97 V HN 0.389 nan 8.190 nan 0.000 0.447 98 E N -0.076 120.102 120.200 -0.037 0.000 2.106 98 E HA -0.161 4.190 4.350 0.002 0.000 0.192 98 E C 1.937 178.466 176.600 -0.120 0.000 0.984 98 E CA 0.868 57.214 56.400 -0.091 0.000 0.806 98 E CB -0.688 28.989 29.700 -0.039 0.000 0.750 98 E HN 0.506 nan 8.360 nan 0.000 0.458 99 L N 0.004 121.192 121.223 -0.057 0.000 2.046 99 L HA -0.115 4.226 4.340 0.002 0.000 0.208 99 L C 1.955 178.802 176.870 -0.040 0.000 1.077 99 L CA 1.656 56.479 54.840 -0.028 0.000 0.747 99 L CB -0.346 41.727 42.059 0.024 0.000 0.896 99 L HN 0.039 nan 8.230 nan 0.000 0.432 100 M N -0.725 118.842 119.600 -0.055 0.000 2.156 100 M HA -0.129 4.353 4.480 0.002 0.000 0.264 100 M C 2.423 178.432 176.300 -0.485 0.000 1.067 100 M CA 1.428 56.721 55.300 -0.010 0.000 1.131 100 M CB -1.255 31.466 32.600 0.201 0.000 1.368 100 M HN 0.363 nan 8.290 nan 0.000 0.416 101 R N 0.861 120.766 120.500 -0.991 0.000 2.094 101 R HA -0.214 4.128 4.340 0.002 0.000 0.239 101 R C 1.550 177.554 176.300 -0.493 0.000 1.137 101 R CA 2.288 57.719 56.100 -1.115 0.000 0.943 101 R CB -0.268 29.528 30.300 -0.841 0.000 0.850 101 R HN 0.295 nan 8.270 nan 0.000 0.433 102 D N -0.127 120.100 120.400 -0.288 0.000 2.123 102 D HA -0.132 4.510 4.640 0.002 0.000 0.196 102 D C 1.986 178.221 176.300 -0.109 0.000 0.992 102 D CA 1.139 55.045 54.000 -0.156 0.000 0.833 102 D CB -0.297 40.447 40.800 -0.093 0.000 0.954 102 D HN 0.109 nan 8.370 nan 0.000 0.455 103 V N 1.262 121.140 119.914 -0.059 0.000 2.343 103 V HA -0.221 3.901 4.120 0.002 0.000 0.247 103 V C 2.532 178.656 176.094 0.051 0.000 1.051 103 V CA 2.004 64.342 62.300 0.063 0.000 1.036 103 V CB -0.625 31.337 31.823 0.233 0.000 0.654 103 V HN 0.301 nan 8.190 nan 0.000 0.451 104 S N -0.539 115.010 115.700 -0.252 0.000 2.481 104 S HA -0.140 4.331 4.470 0.002 0.000 0.231 104 S C 1.721 176.193 174.600 -0.213 0.000 0.996 104 S CA 1.025 58.919 58.200 -0.510 0.000 0.942 104 S CB -0.322 62.212 63.200 -1.109 0.000 0.768 104 S HN 0.557 nan 8.310 nan 0.000 0.520 105 K N 1.117 121.427 120.400 -0.150 0.000 2.444 105 K HA 0.276 4.597 4.320 0.002 0.000 0.193 105 K C 0.500 177.076 176.600 -0.040 0.000 1.024 105 K CA 0.018 56.253 56.287 -0.087 0.000 1.077 105 K CB 0.210 32.651 32.500 -0.098 0.000 0.833 105 K HN 0.562 nan 8.250 nan 0.000 0.517 106 E N 0.924 121.115 120.200 -0.015 0.000 2.392 106 E HA -0.035 4.317 4.350 0.002 0.000 0.256 106 E C -0.547 176.012 176.600 -0.067 0.000 1.145 106 E CA -0.190 56.146 56.400 -0.107 0.000 0.929 106 E CB 0.533 30.064 29.700 -0.282 0.000 0.998 106 E HN 0.004 nan 8.360 nan 0.000 0.442 107 D N 0.900 121.226 120.400 -0.124 0.000 2.380 107 D HA 0.022 4.664 4.640 0.002 0.000 0.230 107 D C -0.177 176.053 176.300 -0.117 0.000 1.154 107 D CA 0.042 54.010 54.000 -0.054 0.000 0.859 107 D CB 0.213 40.989 40.800 -0.040 0.000 1.045 107 D HN 0.457 nan 8.370 nan 0.000 0.495 108 H N 2.365 121.412 119.070 -0.039 0.000 2.519 108 H HA 0.086 4.644 4.556 0.003 0.000 0.289 108 H C 1.521 176.804 175.328 -0.075 0.000 1.040 108 H CA -0.202 55.818 56.048 -0.047 0.000 1.165 108 H CB 0.625 30.355 29.762 -0.054 0.000 1.462 108 H HN 0.322 nan 8.280 nan 0.000 0.555 109 S N 1.150 116.875 115.700 0.043 0.000 2.381 109 S HA -0.183 4.289 4.470 0.002 0.000 0.230 109 S C 1.702 176.318 174.600 0.026 0.000 1.052 109 S CA 1.546 59.763 58.200 0.029 0.000 1.068 109 S CB -0.013 63.218 63.200 0.051 0.000 0.918 109 S HN 0.495 nan 8.310 nan 0.000 0.448 110 K N 0.390 120.816 120.400 0.044 0.000 2.446 110 K HA 0.194 4.515 4.320 0.002 0.000 0.203 110 K C -0.065 176.573 176.600 0.065 0.000 1.027 110 K CA -0.003 56.358 56.287 0.124 0.000 1.166 110 K CB 0.432 32.992 32.500 0.100 0.000 0.869 110 K HN 0.176 nan 8.250 nan 0.000 0.504 111 R N -0.006 120.451 120.500 -0.072 0.000 2.346 111 R HA 0.224 4.566 4.340 0.002 0.000 0.311 111 R C 0.587 176.709 176.300 -0.297 0.000 0.983 111 R CA -0.286 55.767 56.100 -0.079 0.000 0.880 111 R CB 1.519 31.843 30.300 0.041 0.000 1.100 111 R HN -0.050 nan 8.270 nan 0.000 0.453 112 S N 0.547 116.161 115.700 -0.144 0.000 2.402 112 S HA -0.093 4.378 4.470 0.002 0.000 0.229 112 S C 0.773 175.314 174.600 -0.100 0.000 1.021 112 S CA 1.272 59.404 58.200 -0.113 0.000 0.974 112 S CB 0.057 63.326 63.200 0.114 0.000 0.800 112 S HN 0.811 nan 8.310 nan 0.000 0.484 113 S N -0.715 114.979 115.700 -0.010 0.000 2.790 113 S HA 0.742 5.213 4.470 0.002 0.000 0.292 113 S C -1.576 173.130 174.600 0.176 0.000 1.197 113 S CA -0.911 57.317 58.200 0.046 0.000 0.851 113 S CB 1.410 64.666 63.200 0.092 0.000 1.217 113 S HN 0.142 nan 8.310 nan 0.000 0.526 114 F N 0.421 120.319 119.950 -0.086 0.000 2.581 114 F HA 0.760 5.288 4.527 0.002 0.000 0.311 114 F C -1.827 173.758 175.800 -0.358 0.000 1.113 114 F CA -0.664 57.227 58.000 -0.181 0.000 0.935 114 F CB 1.878 40.694 39.000 -0.307 0.000 1.232 114 F HN 0.599 nan 8.300 nan 0.000 0.445 115 V N 4.855 124.015 119.914 -1.257 0.000 2.709 115 V HA 0.494 4.616 4.120 0.002 0.000 0.308 115 V C -1.102 174.008 176.094 -1.640 0.000 1.062 115 V CA -0.911 60.593 62.300 -1.327 0.000 0.901 115 V CB 1.696 32.835 31.823 -1.140 0.000 1.003 115 V HN 1.004 nan 8.190 nan 0.000 0.425 116 C N 5.795 124.255 119.300 -1.400 0.000 2.396 116 C HA 0.834 5.295 4.460 0.002 0.000 0.321 116 C C -0.565 174.115 174.990 -0.518 0.000 1.233 116 C CA -0.197 58.284 59.018 -0.895 0.000 1.440 116 C CB 0.594 27.905 27.740 -0.715 0.000 2.110 116 C HN 0.719 nan 8.230 nan 0.000 0.473 117 V N 7.550 127.249 119.914 -0.358 0.000 2.417 117 V HA 0.482 4.604 4.120 0.002 0.000 0.291 117 V C -0.232 175.815 176.094 -0.079 0.000 1.024 117 V CA -0.347 61.831 62.300 -0.204 0.000 0.861 117 V CB 1.458 33.152 31.823 -0.215 0.000 0.985 117 V HN 0.775 nan 8.190 nan 0.000 0.436 118 L N 6.262 127.480 121.223 -0.009 0.000 2.305 118 L HA 0.591 4.932 4.340 0.002 0.000 0.284 118 L C -0.731 176.168 176.870 0.048 0.000 1.013 118 L CA -0.345 54.519 54.840 0.040 0.000 0.819 118 L CB 1.403 43.510 42.059 0.079 0.000 1.227 118 L HN 0.448 nan 8.230 nan 0.000 0.417 119 L N 3.390 124.649 121.223 0.060 0.000 2.324 119 L HA 0.665 5.007 4.340 0.002 0.000 0.274 119 L C -0.070 176.881 176.870 0.136 0.000 1.012 119 L CA 0.019 54.905 54.840 0.077 0.000 0.859 119 L CB 1.430 43.523 42.059 0.057 0.000 1.224 119 L HN 0.674 nan 8.230 nan 0.000 0.429 120 S N 0.306 116.102 115.700 0.160 0.000 2.694 120 S HA 0.367 4.838 4.470 0.002 0.000 0.273 120 S C -1.398 173.316 174.600 0.189 0.000 1.180 120 S CA -0.618 57.745 58.200 0.272 0.000 0.864 120 S CB 1.044 64.437 63.200 0.322 0.000 1.198 120 S HN 0.712 nan 8.310 nan 0.000 0.499 121 H N -0.244 118.828 119.070 0.002 0.000 2.603 121 H HA 0.705 5.263 4.556 0.003 0.000 0.370 121 H C 0.236 175.599 175.328 0.058 0.000 1.225 121 H CA 1.324 57.249 56.048 -0.206 0.000 1.410 121 H CB 0.843 30.179 29.762 -0.710 0.000 1.495 121 H HN 0.928 nan 8.280 nan 0.000 0.602 122 G N 1.682 110.087 108.800 -0.659 0.000 2.600 122 G HA2 0.468 4.430 3.960 0.002 0.000 0.293 122 G HA3 0.468 4.430 3.960 0.002 0.000 0.293 122 G C -1.510 173.164 174.900 -0.376 0.000 1.408 122 G CA -0.873 44.078 45.100 -0.248 0.000 0.782 122 G HN 0.660 nan 8.290 nan 0.000 0.482 123 E N -0.774 119.381 120.200 -0.075 0.000 2.431 123 E HA 0.445 4.797 4.350 0.002 0.000 0.268 123 E C -1.076 175.513 176.600 -0.019 0.000 0.953 123 E CA -1.021 55.362 56.400 -0.029 0.000 0.810 123 E CB 2.001 31.728 29.700 0.044 0.000 1.369 123 E HN 0.444 nan 8.360 nan 0.000 0.440 124 E N 0.118 120.312 120.200 -0.011 0.000 2.480 124 E HA 0.152 4.504 4.350 0.002 0.000 0.258 124 E C 0.684 177.271 176.600 -0.022 0.000 0.984 124 E CA 1.599 57.990 56.400 -0.014 0.000 0.930 124 E CB 0.022 29.717 29.700 -0.009 0.000 0.936 124 E HN 0.708 nan 8.360 nan 0.000 0.466 125 G N 3.910 112.694 108.800 -0.027 0.000 2.184 125 G HA2 -0.267 3.695 3.960 0.002 0.000 0.264 125 G HA3 -0.267 3.695 3.960 0.002 0.000 0.264 125 G C 0.232 175.103 174.900 -0.049 0.000 0.975 125 G CA 0.352 45.429 45.100 -0.039 0.000 0.642 125 G HN 0.504 nan 8.290 nan 0.000 0.536 126 I N -0.019 120.524 120.570 -0.045 0.000 2.582 126 I HA 0.636 4.807 4.170 0.002 0.000 0.292 126 I C -0.758 175.339 176.117 -0.034 0.000 1.066 126 I CA -1.172 60.086 61.300 -0.070 0.000 1.053 126 I CB 1.922 39.862 38.000 -0.100 0.000 1.241 126 I HN 0.027 nan 8.210 nan 0.000 0.421 127 I N 5.335 125.882 120.570 -0.038 0.000 2.530 127 I HA 0.453 4.625 4.170 0.002 0.000 0.297 127 I C -1.156 174.989 176.117 0.047 0.000 1.011 127 I CA -0.332 61.000 61.300 0.053 0.000 1.107 127 I CB 1.632 39.671 38.000 0.065 0.000 1.285 127 I HN 0.222 nan 8.210 nan 0.000 0.436 128 F N 4.826 124.801 119.950 0.041 0.000 2.404 128 F HA 0.586 5.114 4.527 0.002 0.000 0.345 128 F C 1.151 177.068 175.800 0.195 0.000 1.110 128 F CA -0.135 57.938 58.000 0.122 0.000 1.130 128 F CB 1.342 40.439 39.000 0.162 0.000 1.129 128 F HN 0.554 nan 8.300 nan 0.000 0.500 129 G N 0.717 109.647 108.800 0.217 0.000 2.599 129 G HA2 0.249 4.211 3.960 0.002 0.000 0.264 129 G HA3 0.249 4.211 3.960 0.002 0.000 0.264 129 G C 0.951 175.989 174.900 0.231 0.000 1.200 129 G CA -0.034 45.164 45.100 0.165 0.000 0.896 129 G HN 0.737 nan 8.290 nan 0.000 0.536 130 T N -1.412 113.120 114.554 -0.037 0.000 2.849 130 T HA -0.199 4.153 4.350 0.002 0.000 0.270 130 T C 1.457 175.991 174.700 -0.276 0.000 1.066 130 T CA 1.589 63.519 62.100 -0.283 0.000 1.130 130 T CB -0.172 68.375 68.868 -0.535 0.000 0.864 130 T HN 0.599 nan 8.240 nan 0.000 0.481 131 N N 1.372 119.993 118.700 -0.133 0.000 2.187 131 N HA 0.402 5.144 4.740 0.002 0.000 0.212 131 N C 0.634 176.236 175.510 0.153 0.000 1.152 131 N CA 0.224 53.286 53.050 0.021 0.000 0.872 131 N CB 0.714 39.305 38.487 0.173 0.000 1.025 131 N HN 0.696 nan 8.380 nan 0.000 0.514 132 G N 0.409 109.327 108.800 0.196 0.000 2.356 132 G HA2 0.146 4.107 3.960 0.002 0.000 0.300 132 G HA3 0.146 4.107 3.960 0.002 0.000 0.300 132 G C -3.587 171.162 174.900 -0.251 0.000 1.331 132 G CA -0.941 44.214 45.100 0.092 0.000 0.905 132 G HN 0.019 nan 8.290 nan 0.000 0.587 133 P HA 0.522 nan 4.420 nan 0.000 0.278 133 P C -0.570 176.509 177.300 -0.369 0.000 1.238 133 P CA -0.362 62.192 63.100 -0.909 0.000 0.794 133 P CB 2.077 33.232 31.700 -0.908 0.000 0.955 134 V N 1.995 121.747 119.914 -0.271 0.000 2.760 134 V HA 0.329 4.451 4.120 0.002 0.000 0.309 134 V C -0.972 175.055 176.094 -0.112 0.000 1.077 134 V CA -0.879 61.342 62.300 -0.132 0.000 0.910 134 V CB 1.829 33.621 31.823 -0.051 0.000 1.008 134 V HN 0.336 nan 8.190 nan 0.000 0.424 135 D N 4.636 124.983 120.400 -0.089 0.000 2.487 135 D HA 0.108 4.749 4.640 0.002 0.000 0.243 135 D C 1.241 177.503 176.300 -0.063 0.000 1.154 135 D CA 0.475 54.428 54.000 -0.078 0.000 0.876 135 D CB 1.458 42.213 40.800 -0.075 0.000 1.161 135 D HN 0.567 nan 8.370 nan 0.000 0.478 136 L N 2.438 123.622 121.223 -0.066 0.000 2.127 136 L HA -0.228 4.114 4.340 0.002 0.000 0.211 136 L C 2.245 179.052 176.870 -0.105 0.000 1.089 136 L CA 1.076 55.873 54.840 -0.072 0.000 0.757 136 L CB -0.223 41.789 42.059 -0.078 0.000 0.899 136 L HN 0.244 nan 8.230 nan 0.000 0.434 137 K N 1.119 121.457 120.400 -0.104 0.000 2.103 137 K HA -0.229 4.092 4.320 0.002 0.000 0.207 137 K C 2.004 178.519 176.600 -0.142 0.000 1.048 137 K CA 1.794 58.008 56.287 -0.121 0.000 0.930 137 K CB -0.164 32.275 32.500 -0.102 0.000 0.716 137 K HN 0.328 nan 8.250 nan 0.000 0.444 138 K N -0.044 120.281 120.400 -0.126 0.000 2.155 138 K HA -0.018 4.303 4.320 0.002 0.000 0.203 138 K C 1.879 178.378 176.600 -0.168 0.000 1.052 138 K CA 1.497 57.672 56.287 -0.186 0.000 0.948 138 K CB -0.354 32.075 32.500 -0.119 0.000 0.728 138 K HN 0.139 nan 8.250 nan 0.000 0.448 139 I N 1.951 122.536 120.570 0.026 0.000 2.202 139 I HA -0.248 3.924 4.170 0.002 0.000 0.242 139 I C 2.295 178.562 176.117 0.251 0.000 1.091 139 I CA 1.832 63.280 61.300 0.248 0.000 1.368 139 I CB -0.680 37.431 38.000 0.185 0.000 1.058 139 I HN 0.500 nan 8.210 nan 0.000 0.410 140 T N -2.062 112.454 114.554 -0.063 0.000 2.951 140 T HA -0.047 4.304 4.350 0.002 0.000 0.268 140 T C 1.679 176.411 174.700 0.053 0.000 1.073 140 T CA 0.838 62.840 62.100 -0.165 0.000 1.134 140 T CB -0.439 68.118 68.868 -0.519 0.000 0.884 140 T HN 0.154 nan 8.240 nan 0.000 0.479 141 N N 1.167 119.809 118.700 -0.097 0.000 2.272 141 N HA 0.001 4.743 4.740 0.002 0.000 0.185 141 N C 1.146 176.558 175.510 -0.164 0.000 1.014 141 N CA 0.724 53.674 53.050 -0.166 0.000 0.870 141 N CB -0.700 37.608 38.487 -0.298 0.000 0.975 141 N HN 0.433 nan 8.380 nan 0.000 0.433 142 F N -0.685 119.229 119.950 -0.061 0.000 2.333 142 F HA -0.057 4.471 4.527 0.003 0.000 0.300 142 F C 1.196 176.696 175.800 -0.500 0.000 1.083 142 F CA 0.730 58.539 58.000 -0.318 0.000 1.395 142 F CB -0.412 38.290 39.000 -0.497 0.000 1.056 142 F HN 0.003 nan 8.300 nan 0.000 0.529 143 F N -0.955 119.065 119.950 0.117 0.000 2.653 143 F HA 0.249 4.777 4.527 0.001 0.000 0.304 143 F C 1.082 176.895 175.800 0.022 0.000 1.092 143 F CA -0.625 57.402 58.000 0.045 0.000 1.279 143 F CB -0.304 38.771 39.000 0.124 0.000 1.044 143 F HN -0.412 nan 8.300 nan 0.000 0.564 144 R N 0.277 120.843 120.500 0.111 0.000 2.697 144 R HA 0.031 4.373 4.340 0.002 0.000 0.265 144 R C 1.812 178.139 176.300 0.045 0.000 1.009 144 R CA 0.561 56.697 56.100 0.061 0.000 1.099 144 R CB 0.175 30.479 30.300 0.006 0.000 0.965 144 R HN 0.367 nan 8.270 nan 0.000 0.428 145 G N 1.702 110.529 108.800 0.045 0.000 2.507 145 G HA2 -0.324 3.638 3.960 0.002 0.000 0.221 145 G HA3 -0.324 3.638 3.960 0.002 0.000 0.221 145 G C 0.793 175.705 174.900 0.020 0.000 1.119 145 G CA 1.335 46.457 45.100 0.037 0.000 0.751 145 G HN 0.836 nan 8.290 nan 0.000 0.574 146 D N -0.066 120.339 120.400 0.009 0.000 2.367 146 D HA -0.006 4.636 4.640 0.002 0.000 0.207 146 D C 2.086 178.379 176.300 -0.011 0.000 1.034 146 D CA 0.055 54.054 54.000 -0.000 0.000 0.861 146 D CB -0.331 40.467 40.800 -0.003 0.000 0.943 146 D HN 0.478 nan 8.370 nan 0.000 0.515 147 R N -0.620 119.868 120.500 -0.020 0.000 2.397 147 R HA 0.315 4.657 4.340 0.002 0.000 0.241 147 R C 0.170 176.438 176.300 -0.054 0.000 0.914 147 R CA -0.192 55.888 56.100 -0.034 0.000 1.071 147 R CB 0.079 30.354 30.300 -0.042 0.000 1.116 147 R HN 0.050 nan 8.270 nan 0.000 0.524 148 C N 2.690 121.958 119.300 -0.052 0.000 3.188 148 C HA 0.393 4.855 4.460 0.002 0.000 0.230 148 C C 1.272 176.241 174.990 -0.034 0.000 1.239 148 C CA -0.768 58.205 59.018 -0.075 0.000 1.494 148 C CB 0.108 27.769 27.740 -0.131 0.000 1.798 148 C HN 0.350 nan 8.230 nan 0.000 0.458 149 R N 1.520 122.010 120.500 -0.016 0.000 2.127 149 R HA -0.076 4.266 4.340 0.002 0.000 0.238 149 R C 2.169 178.473 176.300 0.007 0.000 1.134 149 R CA 1.670 57.771 56.100 0.002 0.000 0.975 149 R CB -0.696 29.608 30.300 0.007 0.000 0.865 149 R HN 0.817 nan 8.270 nan 0.000 0.447 150 S N -0.347 115.360 115.700 0.011 0.000 2.603 150 S HA 0.104 4.575 4.470 0.002 0.000 0.220 150 S C 1.591 176.184 174.600 -0.012 0.000 0.967 150 S CA 0.165 58.380 58.200 0.024 0.000 0.920 150 S CB -0.059 63.183 63.200 0.071 0.000 0.773 150 S HN 0.213 nan 8.310 nan 0.000 0.529 151 L N 1.146 122.338 121.223 -0.052 0.000 2.766 151 L HA 0.239 4.580 4.340 0.002 0.000 0.242 151 L C 0.128 176.984 176.870 -0.023 0.000 1.136 151 L CA -0.198 54.595 54.840 -0.079 0.000 0.933 151 L CB 0.113 42.084 42.059 -0.146 0.000 1.241 151 L HN 0.159 nan 8.230 nan 0.000 0.522 152 T N 0.750 115.307 114.554 0.004 0.000 2.866 152 T HA 0.204 4.556 4.350 0.002 0.000 0.293 152 T C 1.231 175.964 174.700 0.055 0.000 1.005 152 T CA 1.198 63.318 62.100 0.034 0.000 1.162 152 T CB 0.697 69.587 68.868 0.037 0.000 0.968 152 T HN 0.595 nan 8.240 nan 0.000 0.530 153 G N 2.894 111.745 108.800 0.084 0.000 2.179 153 G HA2 -0.232 3.730 3.960 0.002 0.000 0.260 153 G HA3 -0.232 3.730 3.960 0.002 0.000 0.260 153 G C 0.009 175.003 174.900 0.156 0.000 0.977 153 G CA 0.110 45.295 45.100 0.142 0.000 0.641 153 G HN 0.668 nan 8.290 nan 0.000 0.533 154 K N 1.002 121.420 120.400 0.029 0.000 2.259 154 K HA 0.539 4.860 4.320 0.002 0.000 0.249 154 K C -2.644 173.803 176.600 -0.255 0.000 0.942 154 K CA -2.157 54.068 56.287 -0.104 0.000 0.816 154 K CB 2.644 35.077 32.500 -0.111 0.000 1.155 154 K HN -0.024 nan 8.250 nan 0.000 0.428 155 P HA 0.075 nan 4.420 nan 0.000 0.271 155 P C -1.313 175.876 177.300 -0.185 0.000 1.216 155 P CA -0.187 62.619 63.100 -0.490 0.000 0.771 155 P CB 0.494 31.787 31.700 -0.679 0.000 0.864 156 K N 3.524 123.874 120.400 -0.084 0.000 2.464 156 K HA 0.433 4.755 4.320 0.002 0.000 0.252 156 K C -0.414 176.116 176.600 -0.116 0.000 1.000 156 K CA -0.452 55.818 56.287 -0.030 0.000 0.951 156 K CB 0.965 33.555 32.500 0.150 0.000 1.183 156 K HN 0.405 nan 8.250 nan 0.000 0.445 157 L N 3.761 124.759 121.223 -0.374 0.000 2.282 157 L HA 0.503 4.844 4.340 0.002 0.000 0.288 157 L C -0.650 175.816 176.870 -0.674 0.000 1.033 157 L CA -0.783 53.850 54.840 -0.346 0.000 0.807 157 L CB 0.387 42.273 42.059 -0.288 0.000 1.209 157 L HN 0.400 nan 8.230 nan 0.000 0.423 158 F N 3.836 123.690 119.950 -0.161 0.000 2.375 158 F HA 0.486 5.015 4.527 0.002 0.000 0.361 158 F C 0.230 175.962 175.800 -0.114 0.000 1.117 158 F CA -0.423 57.484 58.000 -0.156 0.000 1.037 158 F CB 1.332 40.275 39.000 -0.094 0.000 1.192 158 F HN 0.252 nan 8.300 nan 0.000 0.452 159 I N 5.485 126.031 120.570 -0.040 0.000 2.307 159 I HA 0.348 4.519 4.170 0.002 0.000 0.289 159 I C -0.481 175.643 176.117 0.012 0.000 1.021 159 I CA -0.333 60.953 61.300 -0.023 0.000 1.224 159 I CB 0.839 38.795 38.000 -0.073 0.000 1.376 159 I HN 0.411 nan 8.210 nan 0.000 0.470 160 I N 6.082 126.673 120.570 0.035 0.000 2.405 160 I HA 0.232 4.404 4.170 0.002 0.000 0.280 160 I C -0.376 175.760 176.117 0.033 0.000 1.027 160 I CA -0.686 60.639 61.300 0.042 0.000 1.161 160 I CB 1.443 39.472 38.000 0.047 0.000 1.300 160 I HN 0.532 nan 8.210 nan 0.000 0.463 161 Q N 6.299 126.120 119.800 0.035 0.000 2.421 161 Q HA 0.738 5.079 4.340 0.002 0.000 0.242 161 Q C -1.147 174.879 176.000 0.045 0.000 1.024 161 Q CA -0.268 55.556 55.803 0.035 0.000 0.891 161 Q CB 1.130 29.889 28.738 0.034 0.000 1.222 161 Q HN 0.808 nan 8.270 nan 0.000 0.483 162 A N 2.422 125.263 122.820 0.034 0.000 2.590 162 A HA 0.496 4.817 4.320 0.002 0.000 0.294 162 A C -0.816 176.771 177.584 0.004 0.000 1.046 162 A CA -0.788 51.265 52.037 0.027 0.000 0.684 162 A CB 0.427 19.445 19.000 0.030 0.000 1.279 162 A HN 0.673 nan 8.150 nan 0.000 0.415 163 C N 0.411 119.705 119.300 -0.010 0.000 2.700 163 C HA 0.437 4.899 4.460 0.002 0.000 0.397 163 C C 1.456 176.423 174.990 -0.039 0.000 1.301 163 C CA 0.077 59.087 59.018 -0.014 0.000 2.219 163 C CB -0.202 27.548 27.740 0.016 0.000 2.699 163 C HN 0.796 nan 8.230 nan 0.000 0.669 164 R N 1.085 121.574 120.500 -0.018 0.000 2.690 164 R HA 0.448 4.790 4.340 0.002 0.000 0.419 164 R C 0.415 176.710 176.300 -0.007 0.000 1.090 164 R CA 0.373 56.464 56.100 -0.016 0.000 1.064 164 R CB 0.520 30.815 30.300 -0.008 0.000 1.391 164 R HN 1.072 nan 8.270 nan 0.000 0.586 165 G N 0.020 108.818 108.800 -0.004 0.000 2.315 165 G HA2 -0.176 3.786 3.960 0.002 0.000 0.296 165 G HA3 -0.176 3.786 3.960 0.002 0.000 0.296 165 G C 0.002 174.912 174.900 0.016 0.000 1.289 165 G CA -0.185 44.921 45.100 0.009 0.000 0.996 165 G HN 0.036 nan 8.290 nan 0.000 0.487 166 T N -2.015 112.548 114.554 0.014 0.000 3.288 166 T HA 0.495 4.847 4.350 0.002 0.000 0.293 166 T C 0.280 174.984 174.700 0.006 0.000 1.008 166 T CA 0.376 62.483 62.100 0.012 0.000 0.929 166 T CB 0.450 69.325 68.868 0.011 0.000 1.152 166 T HN 0.548 nan 8.240 nan 0.000 0.517 167 E N 1.242 121.445 120.200 0.005 0.000 2.383 167 E HA 0.447 4.799 4.350 0.002 0.000 0.264 167 E C -0.733 175.868 176.600 0.002 0.000 1.050 167 E CA -0.255 56.147 56.400 0.003 0.000 0.896 167 E CB 0.828 30.530 29.700 0.003 0.000 0.982 167 E HN 0.426 nan 8.360 nan 0.000 0.424 168 L N 2.416 123.640 121.223 0.001 0.000 2.346 168 L HA 0.280 4.622 4.340 0.002 0.000 0.276 168 L C -0.184 176.686 176.870 0.001 0.000 1.006 168 L CA -0.744 54.096 54.840 0.000 0.000 0.817 168 L CB 1.608 43.666 42.059 -0.001 0.000 1.272 168 L HN 0.431 nan 8.230 nan 0.000 0.421 169 D N 1.583 121.983 120.400 0.001 0.000 2.380 169 D HA 0.138 4.780 4.640 0.002 0.000 0.230 169 D C 0.409 176.710 176.300 0.000 0.000 1.154 169 D CA -0.332 53.669 54.000 0.001 0.000 0.859 169 D CB 1.514 42.315 40.800 0.002 0.000 1.045 169 D HN 0.579 nan 8.370 nan 0.000 0.495 170 C N 3.151 122.451 119.300 0.000 0.000 2.522 170 C HA 0.335 4.796 4.460 0.002 0.000 0.271 170 C C 1.389 176.379 174.990 0.000 0.000 1.425 170 C CA 0.398 59.416 59.018 -0.000 0.000 1.751 170 C CB -1.419 26.321 27.740 -0.000 0.000 1.775 170 C HN 0.874 nan 8.230 nan 0.000 0.557 171 G N 0.681 109.481 108.800 0.001 0.000 2.860 171 G HA2 -0.054 3.907 3.960 0.002 0.000 0.553 171 G HA3 -0.054 3.907 3.960 0.002 0.000 0.553 171 G C -1.097 173.803 174.900 0.001 0.000 1.439 171 G CA -0.032 45.069 45.100 0.001 0.000 0.879 171 G HN 0.552 nan 8.290 nan 0.000 0.545 172 I N -0.056 120.514 120.570 0.001 0.000 2.692 172 I HA 0.509 4.681 4.170 0.002 0.000 0.293 172 I C 0.047 176.164 176.117 0.001 0.000 1.200 172 I CA -1.070 60.230 61.300 0.001 0.000 1.036 172 I CB 1.777 39.778 38.000 0.001 0.000 1.258 172 I HN 0.825 nan 8.210 nan 0.000 0.421 173 E N 4.930 125.130 120.200 0.000 0.000 2.373 173 E HA 0.350 4.702 4.350 0.002 0.000 0.267 173 E C -0.529 176.071 176.600 0.000 0.000 1.032 173 E CA -0.328 56.072 56.400 0.000 0.000 0.889 173 E CB 0.492 30.192 29.700 0.000 0.000 0.984 173 E HN 0.640 nan 8.360 nan 0.000 0.425 174 T N 0.000 114.554 114.554 0.000 0.000 3.816 174 T HA 0.000 4.351 4.350 0.002 0.000 0.228 174 T CA 0.000 62.100 62.100 0.001 0.000 1.349 174 T CB 0.000 68.868 68.868 0.001 0.000 0.612 174 T HN 0.000 nan 8.240 nan 0.000 0.658