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 3kjf_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 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 0.000 176.267 176.300 -0.055 0.000 2.045 34 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 34 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 35 N N 0.236 118.905 118.700 -0.052 0.000 2.373 35 N HA 0.089 4.849 4.740 0.034 0.000 0.181 35 N C -0.360 175.089 175.510 -0.101 0.000 1.082 35 N CA 0.302 53.310 53.050 -0.070 0.000 0.885 35 N CB 0.644 39.106 38.487 -0.042 0.000 0.977 35 N HN 0.172 nan 8.380 nan 0.000 0.462 36 S N 0.061 115.713 115.700 -0.081 0.000 2.526 36 S HA 0.394 4.884 4.470 0.034 0.000 0.293 36 S C -0.821 173.763 174.600 -0.028 0.000 1.092 36 S CA -0.628 57.538 58.200 -0.056 0.000 0.980 36 S CB 1.354 64.562 63.200 0.013 0.000 1.048 36 S HN 0.040 nan 8.310 nan 0.000 0.483 37 Y N 2.342 122.677 120.300 0.058 0.000 2.610 37 Y HA 0.095 4.658 4.550 0.021 0.000 0.332 37 Y C 1.060 177.012 175.900 0.086 0.000 1.201 37 Y CA 0.165 58.314 58.100 0.081 0.000 1.465 37 Y CB 0.399 38.915 38.460 0.093 0.000 1.283 37 Y HN 0.498 nan 8.280 nan 0.000 0.563 38 K N 3.912 124.478 120.400 0.277 0.000 2.419 38 K HA 0.016 4.356 4.320 0.034 0.000 0.282 38 K C -0.063 176.682 176.600 0.242 0.000 1.056 38 K CA 0.087 56.482 56.287 0.180 0.000 1.035 38 K CB 0.173 32.737 32.500 0.106 0.000 0.921 38 K HN 0.674 nan 8.250 nan 0.000 0.472 39 M N 3.689 123.383 119.600 0.156 0.000 2.496 39 M HA 0.028 4.529 4.480 0.034 0.000 0.330 39 M C -0.278 176.084 176.300 0.102 0.000 1.133 39 M CA 0.046 55.439 55.300 0.155 0.000 0.964 39 M CB 0.277 32.946 32.600 0.115 0.000 1.401 39 M HN 0.558 nan 8.290 nan 0.000 0.520 40 D N -0.830 119.597 120.400 0.046 0.000 2.643 40 D HA 0.068 4.728 4.640 0.034 0.000 0.244 40 D C -0.072 176.208 176.300 -0.033 0.000 1.257 40 D CA -0.343 53.655 54.000 -0.004 0.000 0.831 40 D CB -0.507 40.270 40.800 -0.039 0.000 1.043 40 D HN 0.086 nan 8.370 nan 0.000 0.488 41 Y N 0.824 121.127 120.300 0.005 0.000 2.385 41 Y HA 0.170 4.739 4.550 0.033 0.000 0.346 41 Y C -0.771 175.123 175.900 -0.009 0.000 1.270 41 Y CA -1.463 56.640 58.100 0.005 0.000 1.472 41 Y CB 0.058 38.525 38.460 0.013 0.000 1.354 41 Y HN -0.119 nan 8.280 nan 0.000 0.611 42 P HA -0.132 nan 4.420 nan 0.000 0.218 42 P C -0.839 176.491 177.300 0.050 0.000 1.148 42 P CA 1.602 64.749 63.100 0.079 0.000 0.822 42 P CB 0.301 32.043 31.700 0.070 0.000 0.784 43 E N -1.925 118.309 120.200 0.056 0.000 2.266 43 E HA 0.257 4.627 4.350 0.034 0.000 0.268 43 E C 0.713 177.284 176.600 -0.048 0.000 0.879 43 E CA -0.707 55.688 56.400 -0.007 0.000 0.762 43 E CB 1.310 31.005 29.700 -0.007 0.000 1.199 43 E HN -0.180 nan 8.360 nan 0.000 0.422 44 M N 1.005 120.503 119.600 -0.170 0.000 2.213 44 M HA 0.030 4.530 4.480 0.034 0.000 0.263 44 M C 0.920 177.031 176.300 -0.315 0.000 1.062 44 M CA 1.455 56.543 55.300 -0.352 0.000 1.105 44 M CB -0.888 31.248 32.600 -0.773 0.000 1.385 44 M HN 0.862 nan 8.290 nan 0.000 0.417 45 G N -0.220 108.474 108.800 -0.177 0.000 2.353 45 G HA2 -0.019 3.961 3.960 0.034 0.000 0.615 45 G HA3 -0.019 3.961 3.960 0.034 0.000 0.615 45 G C -1.081 173.940 174.900 0.201 0.000 1.280 45 G CA -1.028 44.113 45.100 0.068 0.000 1.000 45 G HN 0.217 nan 8.290 nan 0.000 0.516 46 L N -0.522 120.869 121.223 0.279 0.000 2.371 46 L HA 0.546 4.906 4.340 0.034 0.000 0.272 46 L C 0.582 177.448 176.870 -0.006 0.000 1.124 46 L CA -0.567 54.392 54.840 0.199 0.000 0.816 46 L CB 1.463 43.708 42.059 0.310 0.000 1.129 46 L HN 0.742 nan 8.230 nan 0.000 0.448 47 C N 5.638 124.874 119.300 -0.107 0.000 2.335 47 C HA 0.477 4.957 4.460 0.034 0.000 0.318 47 C C -0.044 174.748 174.990 -0.329 0.000 1.150 47 C CA -0.711 58.044 59.018 -0.437 0.000 1.466 47 C CB -0.567 26.855 27.740 -0.529 0.000 2.024 47 C HN 0.539 nan 8.230 nan 0.000 0.429 48 I N 7.177 127.514 120.570 -0.388 0.000 2.325 48 I HA 0.371 4.561 4.170 0.034 0.000 0.291 48 I C 0.139 176.119 176.117 -0.228 0.000 1.019 48 I CA -0.244 60.934 61.300 -0.204 0.000 1.302 48 I CB 1.059 39.013 38.000 -0.077 0.000 1.401 48 I HN 0.567 nan 8.210 nan 0.000 0.485 49 I N 7.376 127.856 120.570 -0.150 0.000 2.382 49 I HA 0.381 4.571 4.170 0.034 0.000 0.286 49 I C -0.020 176.059 176.117 -0.062 0.000 1.002 49 I CA -0.382 60.841 61.300 -0.129 0.000 1.135 49 I CB 1.518 39.446 38.000 -0.120 0.000 1.288 49 I HN 0.322 nan 8.210 nan 0.000 0.448 50 I N 5.709 126.256 120.570 -0.039 0.000 2.297 50 I HA 0.202 4.392 4.170 0.034 0.000 0.291 50 I C -0.099 176.013 176.117 -0.008 0.000 1.033 50 I CA -0.258 61.038 61.300 -0.007 0.000 1.253 50 I CB 0.838 38.855 38.000 0.028 0.000 1.396 50 I HN 0.521 nan 8.210 nan 0.000 0.476 51 N N 5.952 124.641 118.700 -0.019 0.000 2.621 51 N HA 0.231 4.991 4.740 0.034 0.000 0.237 51 N C -1.032 174.454 175.510 -0.040 0.000 0.997 51 N CA -0.434 52.603 53.050 -0.022 0.000 0.918 51 N CB 0.461 38.932 38.487 -0.026 0.000 1.122 51 N HN 0.349 nan 8.380 nan 0.000 0.510 52 N N 2.431 121.113 118.700 -0.031 0.000 2.457 52 N HA 0.164 4.925 4.740 0.034 0.000 0.250 52 N C 0.465 175.909 175.510 -0.111 0.000 0.982 52 N CA -0.189 52.783 53.050 -0.129 0.000 0.941 52 N CB 1.749 40.175 38.487 -0.102 0.000 1.120 52 N HN 0.582 nan 8.380 nan 0.000 0.505 53 K N 1.642 121.937 120.400 -0.176 0.000 2.306 53 K HA 0.224 4.564 4.320 0.034 0.000 0.200 53 K C -0.398 176.180 176.600 -0.037 0.000 1.083 53 K CA 0.411 56.674 56.287 -0.040 0.000 0.959 53 K CB 0.437 32.919 32.500 -0.031 0.000 0.994 53 K HN 0.370 nan 8.250 nan 0.000 0.492 54 N N 0.580 119.123 118.700 -0.262 0.000 2.372 54 N HA 0.243 5.003 4.740 0.034 0.000 0.291 54 N C -1.428 173.859 175.510 -0.371 0.000 1.024 54 N CA -0.263 52.703 53.050 -0.141 0.000 0.873 54 N CB 1.333 39.775 38.487 -0.075 0.000 1.206 54 N HN -0.071 nan 8.380 nan 0.000 0.486 55 F N -0.278 119.707 119.950 0.058 0.000 2.532 55 F HA 0.319 4.866 4.527 0.032 0.000 0.321 55 F C 1.485 177.311 175.800 0.045 0.000 1.089 55 F CA -0.645 57.395 58.000 0.066 0.000 0.926 55 F CB 0.266 39.314 39.000 0.079 0.000 1.168 55 F HN 0.484 nan 8.300 nan 0.000 0.459 56 H N 0.575 119.765 119.070 0.200 0.000 3.038 56 H HA 0.392 4.968 4.556 0.034 0.000 0.338 56 H C 1.178 176.575 175.328 0.116 0.000 1.041 56 H CA 0.123 56.245 56.048 0.124 0.000 1.394 56 H CB 0.018 29.844 29.762 0.107 0.000 1.357 56 H HN 0.912 nan 8.280 nan 0.000 0.600 57 K N 1.346 121.791 120.400 0.076 0.000 2.113 57 K HA -0.199 4.141 4.320 0.034 0.000 0.208 57 K C 2.728 179.356 176.600 0.045 0.000 1.047 57 K CA 2.345 58.665 56.287 0.054 0.000 0.928 57 K CB -1.210 31.313 32.500 0.038 0.000 0.716 57 K HN 1.205 nan 8.250 nan 0.000 0.446 58 S N 0.462 116.194 115.700 0.053 0.000 2.469 58 S HA -0.157 4.333 4.470 0.034 0.000 0.238 58 S C 2.178 176.808 174.600 0.049 0.000 0.998 58 S CA 1.802 60.030 58.200 0.046 0.000 0.957 58 S CB -0.778 62.453 63.200 0.051 0.000 0.764 58 S HN 0.823 nan 8.310 nan 0.000 0.514 59 T N -2.645 111.947 114.554 0.064 0.000 3.054 59 T HA 0.403 4.773 4.350 0.034 0.000 0.259 59 T C 1.733 176.409 174.700 -0.040 0.000 1.092 59 T CA 0.727 62.855 62.100 0.047 0.000 1.121 59 T CB -0.745 68.183 68.868 0.101 0.000 0.912 59 T HN 1.181 nan 8.240 nan 0.000 0.489 60 G N 2.111 110.889 108.800 -0.036 0.000 2.179 60 G HA2 -0.227 3.753 3.960 0.034 0.000 0.257 60 G HA3 -0.227 3.753 3.960 0.034 0.000 0.257 60 G C 0.076 174.875 174.900 -0.169 0.000 1.010 60 G CA 0.410 45.463 45.100 -0.078 0.000 0.736 60 G HN 0.562 nan 8.290 nan 0.000 0.513 61 M N 1.815 121.282 119.600 -0.222 0.000 2.188 61 M HA 0.339 4.839 4.480 0.034 0.000 0.357 61 M C 1.070 177.246 176.300 -0.207 0.000 1.204 61 M CA -0.027 54.993 55.300 -0.467 0.000 1.095 61 M CB 0.871 32.960 32.600 -0.851 0.000 1.604 61 M HN 0.417 nan 8.290 nan 0.000 0.464 62 T N -0.112 114.336 114.554 -0.177 0.000 2.882 62 T HA 0.240 4.611 4.350 0.034 0.000 0.287 62 T C 0.485 175.295 174.700 0.183 0.000 1.014 62 T CA -0.739 61.371 62.100 0.017 0.000 1.049 62 T CB 1.210 70.076 68.868 -0.002 0.000 1.001 62 T HN 0.644 nan 8.240 nan 0.000 0.525 63 S N 0.587 116.395 115.700 0.179 0.000 2.558 63 S HA 0.097 4.587 4.470 0.034 0.000 0.288 63 S C 0.525 175.225 174.600 0.167 0.000 1.318 63 S CA -0.491 57.836 58.200 0.211 0.000 1.056 63 S CB -0.181 63.093 63.200 0.122 0.000 0.853 63 S HN 0.661 nan 8.310 nan 0.000 0.505 64 R N 3.264 123.864 120.500 0.166 0.000 3.956 64 R HA 0.160 4.520 4.340 0.034 0.000 0.237 64 R C 0.051 176.372 176.300 0.036 0.000 1.552 64 R CA -0.175 55.960 56.100 0.058 0.000 1.529 64 R CB 0.370 30.672 30.300 0.004 0.000 1.376 64 R HN 0.509 nan 8.270 nan 0.000 0.733 65 S N -0.022 115.700 115.700 0.036 0.000 2.546 65 S HA 0.200 4.690 4.470 0.034 0.000 0.290 65 S C 1.410 176.016 174.600 0.011 0.000 1.290 65 S CA 1.394 59.608 58.200 0.023 0.000 1.069 65 S CB 0.504 63.718 63.200 0.023 0.000 0.846 65 S HN 0.873 nan 8.310 nan 0.000 0.495 66 G N 3.269 112.074 108.800 0.008 0.000 2.213 66 G HA2 -0.272 3.708 3.960 0.034 0.000 0.226 66 G HA3 -0.272 3.708 3.960 0.034 0.000 0.226 66 G C 1.001 175.901 174.900 0.001 0.000 0.992 66 G CA 0.715 45.817 45.100 0.003 0.000 0.632 66 G HN 0.814 nan 8.290 nan 0.000 0.511 67 T N 0.349 114.903 114.554 0.000 0.000 2.833 67 T HA -0.028 4.342 4.350 0.034 0.000 0.269 67 T C 1.978 176.676 174.700 -0.004 0.000 1.054 67 T CA 2.210 64.308 62.100 -0.003 0.000 1.135 67 T CB -0.333 68.533 68.868 -0.002 0.000 0.869 67 T HN 0.346 nan 8.240 nan 0.000 0.466 68 D N 0.550 120.949 120.400 -0.002 0.000 2.144 68 D HA -0.047 4.613 4.640 0.034 0.000 0.199 68 D C 2.203 178.502 176.300 -0.001 0.000 0.984 68 D CA 0.692 54.690 54.000 -0.004 0.000 0.834 68 D CB -0.469 40.329 40.800 -0.003 0.000 0.955 68 D HN 0.300 nan 8.370 nan 0.000 0.465 69 V N 1.419 121.334 119.914 0.001 0.000 2.343 69 V HA -0.228 3.912 4.120 0.034 0.000 0.247 69 V C 1.890 177.986 176.094 0.004 0.000 1.051 69 V CA 1.728 64.030 62.300 0.002 0.000 1.036 69 V CB -0.370 31.454 31.823 0.002 0.000 0.654 69 V HN 0.066 nan 8.190 nan 0.000 0.451 70 D N 0.371 120.772 120.400 0.002 0.000 2.097 70 D HA -0.127 4.534 4.640 0.034 0.000 0.195 70 D C 2.241 178.544 176.300 0.005 0.000 0.989 70 D CA 1.712 55.714 54.000 0.004 0.000 0.827 70 D CB -0.419 40.381 40.800 0.000 0.000 0.966 70 D HN 0.423 nan 8.370 nan 0.000 0.456 71 A N 0.848 123.667 122.820 -0.002 0.000 1.902 71 A HA -0.073 4.267 4.320 0.034 0.000 0.217 71 A C 2.282 179.868 177.584 0.003 0.000 1.181 71 A CA 2.357 54.390 52.037 -0.007 0.000 0.623 71 A CB -0.704 18.288 19.000 -0.013 0.000 0.818 71 A HN 0.246 nan 8.150 nan 0.000 0.443 72 A N -0.095 122.728 122.820 0.006 0.000 1.898 72 A HA -0.167 4.173 4.320 0.034 0.000 0.216 72 A C 2.043 179.638 177.584 0.019 0.000 1.181 72 A CA 1.815 53.858 52.037 0.011 0.000 0.620 72 A CB -0.630 18.374 19.000 0.007 0.000 0.819 72 A HN 0.531 nan 8.150 nan 0.000 0.442 73 N N 0.362 119.073 118.700 0.019 0.000 2.069 73 N HA -0.119 4.641 4.740 0.034 0.000 0.191 73 N C 1.632 177.171 175.510 0.048 0.000 1.031 73 N CA 1.687 54.751 53.050 0.023 0.000 0.852 73 N CB -0.479 38.018 38.487 0.017 0.000 1.018 73 N HN 0.478 nan 8.380 nan 0.000 0.423 74 L N 0.505 121.769 121.223 0.068 0.000 2.046 74 L HA -0.126 4.234 4.340 0.034 0.000 0.208 74 L C 2.693 179.668 176.870 0.175 0.000 1.077 74 L CA 1.154 56.083 54.840 0.149 0.000 0.747 74 L CB -0.390 41.714 42.059 0.074 0.000 0.896 74 L HN 0.223 nan 8.230 nan 0.000 0.432 75 R N 0.302 120.851 120.500 0.081 0.000 2.083 75 R HA -0.259 4.101 4.340 0.034 0.000 0.237 75 R C 2.259 178.613 176.300 0.090 0.000 1.137 75 R CA 2.055 58.198 56.100 0.072 0.000 0.951 75 R CB -0.138 30.182 30.300 0.033 0.000 0.851 75 R HN 0.209 nan 8.270 nan 0.000 0.434 76 E N -0.311 119.925 120.200 0.061 0.000 2.072 76 E HA -0.105 4.265 4.350 0.034 0.000 0.191 76 E C 1.677 178.294 176.600 0.029 0.000 0.985 76 E CA 2.153 58.577 56.400 0.040 0.000 0.801 76 E CB -0.206 29.505 29.700 0.020 0.000 0.750 76 E HN 0.358 nan 8.360 nan 0.000 0.452 77 T N -0.224 114.341 114.554 0.018 0.000 2.737 77 T HA -0.095 4.275 4.350 0.034 0.000 0.265 77 T C 1.428 176.032 174.700 -0.160 0.000 1.038 77 T CA 1.442 63.488 62.100 -0.091 0.000 1.144 77 T CB -0.467 68.316 68.868 -0.142 0.000 0.866 77 T HN 0.150 nan 8.240 nan 0.000 0.434 78 F N 1.101 121.037 119.950 -0.023 0.000 2.325 78 F HA 0.156 4.699 4.527 0.027 0.000 0.299 78 F C 2.523 178.387 175.800 0.107 0.000 1.090 78 F CA 0.420 58.423 58.000 0.005 0.000 1.392 78 F CB -0.235 38.685 39.000 -0.133 0.000 1.053 78 F HN -0.032 nan 8.300 nan 0.000 0.521 79 R N 0.691 121.308 120.500 0.194 0.000 2.081 79 R HA -0.168 4.192 4.340 0.034 0.000 0.235 79 R C 1.824 178.175 176.300 0.084 0.000 1.131 79 R CA 1.737 57.914 56.100 0.129 0.000 0.960 79 R CB -0.297 30.051 30.300 0.080 0.000 0.856 79 R HN 0.183 nan 8.270 nan 0.000 0.436 80 N N 0.692 119.417 118.700 0.042 0.000 2.381 80 N HA -0.106 4.654 4.740 0.034 0.000 0.182 80 N C 1.395 176.912 175.510 0.013 0.000 1.025 80 N CA 0.816 53.872 53.050 0.011 0.000 0.888 80 N CB 0.032 38.509 38.487 -0.018 0.000 0.965 80 N HN 0.324 nan 8.380 nan 0.000 0.438 81 L N 0.744 121.992 121.223 0.043 0.000 2.591 81 L HA 0.101 4.461 4.340 0.034 0.000 0.228 81 L C 0.111 177.034 176.870 0.088 0.000 1.133 81 L CA 0.085 54.978 54.840 0.088 0.000 0.880 81 L CB -0.016 42.129 42.059 0.143 0.000 1.033 81 L HN -0.062 nan 8.230 nan 0.000 0.450 82 K N -2.031 118.412 120.400 0.071 0.000 3.291 82 K HA -0.209 4.131 4.320 0.034 0.000 0.290 82 K C -0.717 175.838 176.600 -0.076 0.000 1.235 82 K CA 0.765 57.047 56.287 -0.008 0.000 0.848 82 K CB -2.758 29.705 32.500 -0.061 0.000 1.295 82 K HN 0.217 nan 8.250 nan 0.000 0.497 83 Y N 1.314 121.661 120.300 0.078 0.000 2.304 83 Y HA 0.189 4.760 4.550 0.035 0.000 0.327 83 Y C 1.327 177.255 175.900 0.045 0.000 1.209 83 Y CA -0.334 57.812 58.100 0.076 0.000 1.299 83 Y CB 0.755 39.295 38.460 0.133 0.000 1.249 83 Y HN 0.055 nan 8.280 nan 0.000 0.519 84 E N 2.749 123.047 120.200 0.164 0.000 2.003 84 E HA 0.262 4.632 4.350 0.034 0.000 0.279 84 E C -1.371 175.285 176.600 0.093 0.000 1.132 84 E CA -0.319 56.142 56.400 0.101 0.000 0.888 84 E CB 0.276 30.017 29.700 0.067 0.000 1.056 84 E HN 0.396 nan 8.360 nan 0.000 0.399 85 V N 5.899 125.857 119.914 0.073 0.000 2.498 85 V HA 0.305 4.445 4.120 0.034 0.000 0.279 85 V C 0.271 176.368 176.094 0.005 0.000 1.048 85 V CA -0.295 62.018 62.300 0.022 0.000 0.967 85 V CB 1.134 32.978 31.823 0.034 0.000 0.988 85 V HN 0.623 nan 8.190 nan 0.000 0.473 86 R N 3.760 124.247 120.500 -0.021 0.000 2.435 86 R HA 0.398 4.758 4.340 0.034 0.000 0.308 86 R C -0.750 175.533 176.300 -0.028 0.000 0.975 86 R CA -0.499 55.595 56.100 -0.010 0.000 0.867 86 R CB 1.530 31.835 30.300 0.008 0.000 1.171 86 R HN 0.702 nan 8.270 nan 0.000 0.470 87 N N 1.610 120.298 118.700 -0.021 0.000 2.456 87 N HA 0.217 4.977 4.740 0.034 0.000 0.288 87 N C -1.001 174.499 175.510 -0.017 0.000 1.059 87 N CA -0.385 52.650 53.050 -0.026 0.000 0.946 87 N CB 0.779 39.254 38.487 -0.020 0.000 1.150 87 N HN 0.115 nan 8.380 nan 0.000 0.479 88 K N 2.108 122.497 120.400 -0.019 0.000 2.443 88 K HA 0.396 4.736 4.320 0.034 0.000 0.252 88 K C -1.340 175.247 176.600 -0.022 0.000 0.933 88 K CA -0.790 55.489 56.287 -0.013 0.000 0.792 88 K CB 1.569 34.067 32.500 -0.003 0.000 1.185 88 K HN 0.571 nan 8.250 nan 0.000 0.425 89 N N 2.101 120.785 118.700 -0.027 0.000 2.362 89 N HA 0.177 4.937 4.740 0.034 0.000 0.298 89 N C -1.046 174.428 175.510 -0.059 0.000 1.048 89 N CA -0.342 52.682 53.050 -0.042 0.000 0.858 89 N CB 1.159 39.623 38.487 -0.039 0.000 1.218 89 N HN 0.468 nan 8.380 nan 0.000 0.488 90 D N 0.879 121.221 120.400 -0.096 0.000 2.828 90 D HA -0.163 4.497 4.640 0.034 0.000 0.241 90 D C -0.544 175.699 176.300 -0.096 0.000 1.142 90 D CA 0.763 54.676 54.000 -0.145 0.000 0.755 90 D CB -0.894 39.823 40.800 -0.139 0.000 1.014 90 D HN 0.421 nan 8.370 nan 0.000 0.420 91 L N 0.570 121.752 121.223 -0.067 0.000 2.307 91 L HA 0.344 4.704 4.340 0.034 0.000 0.282 91 L C 1.643 178.509 176.870 -0.005 0.000 1.051 91 L CA -0.734 54.093 54.840 -0.022 0.000 0.804 91 L CB 1.332 43.393 42.059 0.005 0.000 1.197 91 L HN 0.147 nan 8.230 nan 0.000 0.431 92 T N -0.755 113.804 114.554 0.009 0.000 2.802 92 T HA 0.076 4.446 4.350 0.034 0.000 0.305 92 T C 1.305 176.035 174.700 0.050 0.000 1.053 92 T CA -0.444 61.676 62.100 0.033 0.000 1.058 92 T CB 0.618 69.504 68.868 0.028 0.000 0.988 92 T HN 0.750 nan 8.240 nan 0.000 0.539 93 R N 1.081 121.618 120.500 0.061 0.000 2.117 93 R HA -0.171 4.189 4.340 0.034 0.000 0.243 93 R C 1.882 178.211 176.300 0.048 0.000 1.143 93 R CA 1.932 58.063 56.100 0.052 0.000 0.968 93 R CB -0.707 29.611 30.300 0.029 0.000 0.863 93 R HN 0.721 nan 8.270 nan 0.000 0.444 94 E N 1.020 121.244 120.200 0.040 0.000 2.072 94 E HA -0.119 4.251 4.350 0.034 0.000 0.190 94 E C 1.868 178.489 176.600 0.035 0.000 0.982 94 E CA 1.404 57.826 56.400 0.037 0.000 0.803 94 E CB -0.005 29.712 29.700 0.028 0.000 0.755 94 E HN 0.513 nan 8.360 nan 0.000 0.453 95 E N 0.298 120.516 120.200 0.030 0.000 2.106 95 E HA -0.135 4.235 4.350 0.034 0.000 0.192 95 E C 2.002 178.624 176.600 0.037 0.000 0.984 95 E CA 0.724 57.139 56.400 0.024 0.000 0.806 95 E CB -0.077 29.633 29.700 0.016 0.000 0.750 95 E HN 0.274 nan 8.360 nan 0.000 0.458 96 I N 0.506 121.109 120.570 0.056 0.000 2.179 96 I HA -0.269 3.922 4.170 0.034 0.000 0.242 96 I C 2.329 178.508 176.117 0.103 0.000 1.088 96 I CA 0.902 62.252 61.300 0.083 0.000 1.357 96 I CB -0.328 37.730 38.000 0.096 0.000 1.051 96 I HN 0.014 nan 8.210 nan 0.000 0.409 97 V N 0.570 120.548 119.914 0.105 0.000 2.295 97 V HA -0.234 3.906 4.120 0.034 0.000 0.246 97 V C 2.531 178.644 176.094 0.031 0.000 1.049 97 V CA 1.737 64.126 62.300 0.148 0.000 1.024 97 V CB -0.613 31.305 31.823 0.159 0.000 0.648 97 V HN 0.381 nan 8.190 nan 0.000 0.447 98 E N -0.170 120.029 120.200 -0.001 0.000 2.110 98 E HA -0.190 4.180 4.350 0.034 0.000 0.193 98 E C 2.064 178.610 176.600 -0.090 0.000 0.988 98 E CA 1.041 57.403 56.400 -0.065 0.000 0.804 98 E CB -0.489 29.192 29.700 -0.032 0.000 0.745 98 E HN 0.486 nan 8.360 nan 0.000 0.458 99 L N 0.423 121.630 121.223 -0.026 0.000 2.017 99 L HA -0.154 4.206 4.340 0.034 0.000 0.208 99 L C 2.111 178.983 176.870 0.004 0.000 1.073 99 L CA 1.666 56.507 54.840 0.002 0.000 0.745 99 L CB -0.389 41.698 42.059 0.046 0.000 0.894 99 L HN 0.043 nan 8.230 nan 0.000 0.432 100 M N -0.887 118.729 119.600 0.027 0.000 2.254 100 M HA -0.119 4.381 4.480 0.034 0.000 0.265 100 M C 2.417 178.508 176.300 -0.349 0.000 1.066 100 M CA 1.356 56.722 55.300 0.110 0.000 1.123 100 M CB -1.248 31.575 32.600 0.371 0.000 1.388 100 M HN 0.355 nan 8.290 nan 0.000 0.425 101 R N 0.870 120.892 120.500 -0.797 0.000 2.080 101 R HA -0.180 4.180 4.340 0.034 0.000 0.236 101 R C 1.574 177.559 176.300 -0.525 0.000 1.137 101 R CA 1.982 57.392 56.100 -1.151 0.000 0.943 101 R CB -0.084 29.645 30.300 -0.951 0.000 0.846 101 R HN 0.268 nan 8.270 nan 0.000 0.431 102 D N -0.138 120.087 120.400 -0.292 0.000 2.117 102 D HA -0.129 4.532 4.640 0.034 0.000 0.197 102 D C 1.956 178.194 176.300 -0.103 0.000 0.987 102 D CA 1.141 55.046 54.000 -0.159 0.000 0.829 102 D CB -0.168 40.578 40.800 -0.091 0.000 0.961 102 D HN 0.128 nan 8.370 nan 0.000 0.460 103 V N 1.429 121.316 119.914 -0.045 0.000 2.427 103 V HA -0.205 3.935 4.120 0.034 0.000 0.248 103 V C 2.600 178.751 176.094 0.094 0.000 1.051 103 V CA 1.888 64.245 62.300 0.095 0.000 1.048 103 V CB -0.571 31.416 31.823 0.273 0.000 0.666 103 V HN 0.274 nan 8.190 nan 0.000 0.456 104 S N -0.159 115.411 115.700 -0.216 0.000 2.447 104 S HA -0.144 4.346 4.470 0.034 0.000 0.233 104 S C 1.724 176.204 174.600 -0.200 0.000 1.006 104 S CA 0.970 58.877 58.200 -0.489 0.000 0.957 104 S CB -0.361 62.209 63.200 -1.050 0.000 0.773 104 S HN 0.635 nan 8.310 nan 0.000 0.507 105 K N 1.084 121.392 120.400 -0.154 0.000 2.444 105 K HA 0.221 4.561 4.320 0.034 0.000 0.193 105 K C 0.218 176.788 176.600 -0.049 0.000 1.024 105 K CA 0.057 56.288 56.287 -0.094 0.000 1.077 105 K CB 0.197 32.629 32.500 -0.115 0.000 0.833 105 K HN 0.593 nan 8.250 nan 0.000 0.517 106 E N 1.329 121.508 120.200 -0.034 0.000 2.371 106 E HA -0.019 4.351 4.350 0.034 0.000 0.257 106 E C -0.466 176.071 176.600 -0.105 0.000 1.134 106 E CA -0.256 56.073 56.400 -0.118 0.000 0.919 106 E CB 0.554 30.096 29.700 -0.263 0.000 1.025 106 E HN -0.036 nan 8.360 nan 0.000 0.438 107 D N 1.017 121.334 120.400 -0.139 0.000 2.365 107 D HA 0.015 4.675 4.640 0.034 0.000 0.237 107 D C -0.083 176.127 176.300 -0.151 0.000 1.190 107 D CA 0.049 54.002 54.000 -0.078 0.000 0.867 107 D CB 0.208 40.979 40.800 -0.049 0.000 1.050 107 D HN 0.436 nan 8.370 nan 0.000 0.491 108 H N 2.255 121.307 119.070 -0.030 0.000 2.538 108 H HA 0.084 4.662 4.556 0.036 0.000 0.286 108 H C 1.414 176.695 175.328 -0.078 0.000 1.035 108 H CA -0.099 55.925 56.048 -0.039 0.000 1.169 108 H CB 0.585 30.325 29.762 -0.036 0.000 1.417 108 H HN 0.313 nan 8.280 nan 0.000 0.567 109 S N 0.743 116.459 115.700 0.026 0.000 2.400 109 S HA -0.114 4.376 4.470 0.034 0.000 0.232 109 S C 1.799 176.390 174.600 -0.016 0.000 1.025 109 S CA 1.193 59.396 58.200 0.004 0.000 0.993 109 S CB 0.051 63.272 63.200 0.035 0.000 0.808 109 S HN 0.481 nan 8.310 nan 0.000 0.478 110 K N 0.485 120.888 120.400 0.004 0.000 2.417 110 K HA 0.165 4.506 4.320 0.034 0.000 0.196 110 K C 0.059 176.661 176.600 0.004 0.000 1.023 110 K CA 0.126 56.449 56.287 0.060 0.000 1.122 110 K CB 0.333 32.868 32.500 0.059 0.000 0.850 110 K HN 0.213 nan 8.250 nan 0.000 0.521 111 R N -0.258 120.165 120.500 -0.129 0.000 2.589 111 R HA 0.230 4.590 4.340 0.034 0.000 0.293 111 R C 0.636 176.730 176.300 -0.343 0.000 0.963 111 R CA -0.326 55.704 56.100 -0.116 0.000 0.905 111 R CB 1.603 31.922 30.300 0.032 0.000 1.144 111 R HN -0.111 nan 8.270 nan 0.000 0.459 112 S N 0.225 115.822 115.700 -0.171 0.000 2.414 112 S HA -0.040 4.450 4.470 0.034 0.000 0.227 112 S C 0.569 175.113 174.600 -0.092 0.000 1.022 112 S CA 0.856 58.993 58.200 -0.105 0.000 0.958 112 S CB 0.108 63.373 63.200 0.108 0.000 0.797 112 S HN 0.783 nan 8.310 nan 0.000 0.493 113 S N -0.360 115.324 115.700 -0.027 0.000 2.672 113 S HA 0.730 5.220 4.470 0.034 0.000 0.271 113 S C -1.596 173.098 174.600 0.158 0.000 1.171 113 S CA -0.936 57.284 58.200 0.033 0.000 0.817 113 S CB 1.469 64.720 63.200 0.086 0.000 1.150 113 S HN 0.143 nan 8.310 nan 0.000 0.478 114 F N 0.602 120.499 119.950 -0.088 0.000 2.581 114 F HA 0.759 5.304 4.527 0.030 0.000 0.311 114 F C -1.790 173.810 175.800 -0.334 0.000 1.113 114 F CA -0.600 57.295 58.000 -0.175 0.000 0.935 114 F CB 1.886 40.693 39.000 -0.321 0.000 1.232 114 F HN 0.608 nan 8.300 nan 0.000 0.445 115 V N 5.160 124.323 119.914 -1.251 0.000 2.588 115 V HA 0.464 4.604 4.120 0.034 0.000 0.304 115 V C -1.031 174.125 176.094 -1.564 0.000 1.042 115 V CA -0.894 60.656 62.300 -1.249 0.000 0.877 115 V CB 1.593 32.774 31.823 -1.069 0.000 0.996 115 V HN 1.002 nan 8.190 nan 0.000 0.425 116 C N 5.996 124.501 119.300 -1.326 0.000 2.369 116 C HA 0.845 5.325 4.460 0.034 0.000 0.322 116 C C -0.516 174.179 174.990 -0.492 0.000 1.258 116 C CA -0.191 58.329 59.018 -0.830 0.000 1.487 116 C CB 0.680 28.048 27.740 -0.620 0.000 2.165 116 C HN 0.721 nan 8.230 nan 0.000 0.483 117 V N 7.595 127.296 119.914 -0.355 0.000 2.409 117 V HA 0.464 4.605 4.120 0.034 0.000 0.291 117 V C -0.266 175.772 176.094 -0.093 0.000 1.020 117 V CA -0.355 61.813 62.300 -0.221 0.000 0.848 117 V CB 1.395 33.059 31.823 -0.265 0.000 0.990 117 V HN 0.771 nan 8.190 nan 0.000 0.430 118 L N 6.309 127.520 121.223 -0.020 0.000 2.280 118 L HA 0.593 4.953 4.340 0.034 0.000 0.287 118 L C -0.740 176.147 176.870 0.028 0.000 1.023 118 L CA -0.348 54.510 54.840 0.030 0.000 0.819 118 L CB 1.357 43.464 42.059 0.080 0.000 1.212 118 L HN 0.456 nan 8.230 nan 0.000 0.420 119 L N 3.438 124.678 121.223 0.028 0.000 2.324 119 L HA 0.648 5.008 4.340 0.034 0.000 0.274 119 L C -0.089 176.818 176.870 0.062 0.000 1.012 119 L CA 0.029 54.885 54.840 0.026 0.000 0.859 119 L CB 1.497 43.558 42.059 0.003 0.000 1.224 119 L HN 0.657 nan 8.230 nan 0.000 0.429 120 S N 0.196 115.940 115.700 0.074 0.000 2.683 120 S HA 0.431 4.922 4.470 0.034 0.000 0.269 120 S C -1.114 173.493 174.600 0.013 0.000 1.165 120 S CA -0.730 57.559 58.200 0.149 0.000 0.840 120 S CB 1.111 64.491 63.200 0.300 0.000 1.169 120 S HN 0.574 nan 8.310 nan 0.000 0.490 121 H N 0.191 119.317 119.070 0.094 0.000 2.690 121 H HA 0.549 5.125 4.556 0.033 0.000 0.365 121 H C 0.606 176.023 175.328 0.148 0.000 1.142 121 H CA 0.883 56.872 56.048 -0.099 0.000 1.417 121 H CB 0.800 30.215 29.762 -0.578 0.000 1.446 121 H HN 0.843 nan 8.280 nan 0.000 0.599 122 G N 0.194 109.152 108.800 0.263 0.000 2.623 122 G HA2 0.473 4.453 3.960 0.034 0.000 0.290 122 G HA3 0.473 4.453 3.960 0.034 0.000 0.290 122 G C -1.280 173.769 174.900 0.248 0.000 1.437 122 G CA -0.850 44.448 45.100 0.331 0.000 0.798 122 G HN 0.623 nan 8.290 nan 0.000 0.488 123 E N -0.774 119.561 120.200 0.224 0.000 2.459 123 E HA 0.525 4.895 4.350 0.034 0.000 0.275 123 E C -1.064 175.586 176.600 0.083 0.000 0.987 123 E CA -1.036 55.445 56.400 0.135 0.000 0.828 123 E CB 1.619 31.408 29.700 0.148 0.000 1.428 123 E HN 0.308 nan 8.360 nan 0.000 0.457 124 E N 0.055 120.287 120.200 0.053 0.000 2.585 124 E HA 0.184 4.554 4.350 0.034 0.000 0.252 124 E C 0.780 177.391 176.600 0.019 0.000 0.981 124 E CA 1.937 58.355 56.400 0.031 0.000 0.943 124 E CB -0.113 29.599 29.700 0.020 0.000 0.923 124 E HN 0.801 nan 8.360 nan 0.000 0.486 125 G N 3.875 112.681 108.800 0.011 0.000 2.168 125 G HA2 -0.278 3.702 3.960 0.034 0.000 0.263 125 G HA3 -0.278 3.702 3.960 0.034 0.000 0.263 125 G C 0.208 175.099 174.900 -0.015 0.000 0.977 125 G CA 0.358 45.453 45.100 -0.008 0.000 0.659 125 G HN 0.502 nan 8.290 nan 0.000 0.533 126 I N -0.205 120.368 120.570 0.005 0.000 2.569 126 I HA 0.612 4.803 4.170 0.034 0.000 0.290 126 I C -0.730 175.409 176.117 0.037 0.000 1.088 126 I CA -1.148 60.139 61.300 -0.022 0.000 1.047 126 I CB 1.961 39.923 38.000 -0.064 0.000 1.237 126 I HN 0.043 nan 8.210 nan 0.000 0.421 127 I N 5.673 126.254 120.570 0.018 0.000 2.530 127 I HA 0.458 4.648 4.170 0.034 0.000 0.297 127 I C -1.172 174.995 176.117 0.085 0.000 1.011 127 I CA -0.206 61.165 61.300 0.118 0.000 1.107 127 I CB 1.416 39.485 38.000 0.114 0.000 1.285 127 I HN 0.200 nan 8.210 nan 0.000 0.436 128 F N 5.350 125.389 119.950 0.149 0.000 2.411 128 F HA 0.557 5.103 4.527 0.031 0.000 0.355 128 F C 1.161 177.118 175.800 0.262 0.000 1.117 128 F CA -0.076 58.046 58.000 0.203 0.000 1.139 128 F CB 0.998 40.136 39.000 0.229 0.000 1.120 128 F HN 0.544 nan 8.300 nan 0.000 0.493 129 G N 1.136 110.103 108.800 0.277 0.000 2.684 129 G HA2 0.221 4.201 3.960 0.034 0.000 0.255 129 G HA3 0.221 4.201 3.960 0.034 0.000 0.255 129 G C 1.001 176.108 174.900 0.345 0.000 1.219 129 G CA 0.049 45.287 45.100 0.230 0.000 0.901 129 G HN 0.737 nan 8.290 nan 0.000 0.548 130 T N -1.482 113.148 114.554 0.126 0.000 2.849 130 T HA -0.200 4.170 4.350 0.034 0.000 0.270 130 T C 1.516 176.369 174.700 0.254 0.000 1.066 130 T CA 1.599 63.728 62.100 0.049 0.000 1.130 130 T CB -0.179 68.610 68.868 -0.131 0.000 0.864 130 T HN 0.601 nan 8.240 nan 0.000 0.481 131 N N 1.518 120.338 118.700 0.200 0.000 2.203 131 N HA 0.405 5.165 4.740 0.034 0.000 0.207 131 N C 0.650 176.274 175.510 0.190 0.000 1.130 131 N CA 0.232 53.386 53.050 0.173 0.000 0.861 131 N CB 0.608 39.154 38.487 0.098 0.000 1.005 131 N HN 0.729 nan 8.380 nan 0.000 0.507 132 G N 0.275 109.234 108.800 0.264 0.000 2.368 132 G HA2 0.106 4.086 3.960 0.034 0.000 0.302 132 G HA3 0.106 4.086 3.960 0.034 0.000 0.302 132 G C -3.506 171.325 174.900 -0.116 0.000 1.329 132 G CA -0.978 44.231 45.100 0.181 0.000 0.935 132 G HN 0.024 nan 8.290 nan 0.000 0.590 133 P HA 0.465 nan 4.420 nan 0.000 0.271 133 P C -0.242 176.860 177.300 -0.331 0.000 1.216 133 P CA -0.060 62.538 63.100 -0.835 0.000 0.776 133 P CB 1.434 32.642 31.700 -0.819 0.000 0.881 134 V N 1.282 121.050 119.914 -0.245 0.000 2.735 134 V HA 0.318 4.458 4.120 0.034 0.000 0.310 134 V C 0.217 176.254 176.094 -0.096 0.000 1.061 134 V CA -0.884 61.351 62.300 -0.109 0.000 0.913 134 V CB 2.016 33.824 31.823 -0.024 0.000 1.005 134 V HN 0.451 nan 8.190 nan 0.000 0.428 135 D N 2.158 122.513 120.400 -0.074 0.000 2.371 135 D HA 0.211 4.872 4.640 0.034 0.000 0.256 135 D C 1.119 177.388 176.300 -0.052 0.000 1.193 135 D CA 0.186 54.146 54.000 -0.066 0.000 0.881 135 D CB 1.551 42.310 40.800 -0.067 0.000 1.143 135 D HN 0.548 nan 8.370 nan 0.000 0.473 136 L N 3.869 125.063 121.223 -0.049 0.000 2.129 136 L HA -0.203 4.157 4.340 0.034 0.000 0.212 136 L C 2.493 179.303 176.870 -0.100 0.000 1.087 136 L CA 0.973 55.779 54.840 -0.057 0.000 0.757 136 L CB -0.191 41.833 42.059 -0.060 0.000 0.896 136 L HN 0.352 nan 8.230 nan 0.000 0.434 137 K N 0.291 120.629 120.400 -0.103 0.000 2.152 137 K HA -0.225 4.115 4.320 0.034 0.000 0.206 137 K C 2.055 178.557 176.600 -0.163 0.000 1.048 137 K CA 1.269 57.479 56.287 -0.129 0.000 0.933 137 K CB -0.096 32.340 32.500 -0.107 0.000 0.721 137 K HN 0.287 nan 8.250 nan 0.000 0.447 138 K N 0.639 120.953 120.400 -0.144 0.000 2.057 138 K HA -0.043 4.297 4.320 0.034 0.000 0.206 138 K C 2.161 178.622 176.600 -0.232 0.000 1.050 138 K CA 0.832 56.993 56.287 -0.211 0.000 0.935 138 K CB 0.004 32.440 32.500 -0.106 0.000 0.715 138 K HN 0.027 nan 8.250 nan 0.000 0.439 139 I N 0.806 121.370 120.570 -0.009 0.000 2.142 139 I HA -0.276 3.914 4.170 0.034 0.000 0.240 139 I C 2.479 178.732 176.117 0.226 0.000 1.078 139 I CA 1.835 63.265 61.300 0.216 0.000 1.343 139 I CB -0.631 37.471 38.000 0.170 0.000 1.046 139 I HN 0.385 nan 8.210 nan 0.000 0.405 140 T N -2.379 112.132 114.554 -0.071 0.000 2.904 140 T HA -0.097 4.273 4.350 0.034 0.000 0.267 140 T C 1.513 176.226 174.700 0.021 0.000 1.059 140 T CA 1.329 63.328 62.100 -0.168 0.000 1.137 140 T CB -0.828 67.744 68.868 -0.493 0.000 0.879 140 T HN 0.360 nan 8.240 nan 0.000 0.467 141 N N 0.313 118.929 118.700 -0.140 0.000 2.205 141 N HA -0.039 4.721 4.740 0.034 0.000 0.186 141 N C 1.214 176.612 175.510 -0.186 0.000 1.015 141 N CA 1.050 53.983 53.050 -0.195 0.000 0.862 141 N CB -0.353 37.943 38.487 -0.318 0.000 0.986 141 N HN 0.295 nan 8.380 nan 0.000 0.429 142 F N -0.028 119.865 119.950 -0.095 0.000 2.250 142 F HA -0.131 4.416 4.527 0.033 0.000 0.301 142 F C 1.220 176.711 175.800 -0.514 0.000 1.077 142 F CA 1.031 58.824 58.000 -0.344 0.000 1.348 142 F CB -0.429 38.253 39.000 -0.530 0.000 1.040 142 F HN 0.052 nan 8.300 nan 0.000 0.509 143 F N -0.727 119.284 119.950 0.101 0.000 2.727 143 F HA 0.206 4.755 4.527 0.037 0.000 0.302 143 F C 1.144 176.947 175.800 0.006 0.000 1.097 143 F CA -0.539 57.470 58.000 0.016 0.000 1.330 143 F CB -0.492 38.547 39.000 0.066 0.000 1.084 143 F HN -0.373 nan 8.300 nan 0.000 0.578 144 R N 0.286 120.851 120.500 0.108 0.000 2.740 144 R HA -0.017 4.343 4.340 0.034 0.000 0.263 144 R C 1.806 178.133 176.300 0.044 0.000 0.997 144 R CA 0.523 56.658 56.100 0.058 0.000 1.108 144 R CB 0.024 30.328 30.300 0.006 0.000 0.969 144 R HN 0.351 nan 8.270 nan 0.000 0.431 145 G N 1.605 110.432 108.800 0.045 0.000 2.475 145 G HA2 -0.304 3.676 3.960 0.034 0.000 0.220 145 G HA3 -0.304 3.676 3.960 0.034 0.000 0.220 145 G C 0.791 175.704 174.900 0.022 0.000 1.125 145 G CA 1.207 46.330 45.100 0.038 0.000 0.755 145 G HN 0.824 nan 8.290 nan 0.000 0.565 146 D N -0.629 119.778 120.400 0.012 0.000 2.350 146 D HA 0.051 4.711 4.640 0.034 0.000 0.213 146 D C 2.131 178.427 176.300 -0.006 0.000 1.031 146 D CA 0.086 54.088 54.000 0.003 0.000 0.861 146 D CB -0.189 40.611 40.800 0.000 0.000 0.926 146 D HN 0.343 nan 8.370 nan 0.000 0.520 147 R N -0.938 119.554 120.500 -0.013 0.000 2.316 147 R HA 0.248 4.609 4.340 0.034 0.000 0.201 147 R C 0.058 176.328 176.300 -0.050 0.000 0.888 147 R CA 0.050 56.134 56.100 -0.027 0.000 1.041 147 R CB 0.766 31.046 30.300 -0.032 0.000 1.115 147 R HN 0.085 nan 8.270 nan 0.000 0.559 148 C N 2.346 121.616 119.300 -0.051 0.000 2.816 148 C HA 0.376 4.857 4.460 0.034 0.000 0.255 148 C C 1.325 176.300 174.990 -0.025 0.000 1.141 148 C CA -0.801 58.176 59.018 -0.068 0.000 1.554 148 C CB -0.057 27.603 27.740 -0.133 0.000 1.778 148 C HN 0.347 nan 8.230 nan 0.000 0.429 149 R N 1.687 122.182 120.500 -0.008 0.000 2.120 149 R HA -0.067 4.293 4.340 0.034 0.000 0.234 149 R C 2.195 178.504 176.300 0.015 0.000 1.123 149 R CA 1.598 57.702 56.100 0.008 0.000 0.975 149 R CB -0.616 29.690 30.300 0.011 0.000 0.866 149 R HN 0.833 nan 8.270 nan 0.000 0.446 150 S N -0.073 115.640 115.700 0.022 0.000 2.607 150 S HA 0.058 4.548 4.470 0.034 0.000 0.224 150 S C 1.670 176.272 174.600 0.004 0.000 0.969 150 S CA 0.396 58.617 58.200 0.035 0.000 0.927 150 S CB -0.096 63.153 63.200 0.082 0.000 0.772 150 S HN 0.222 nan 8.310 nan 0.000 0.533 151 L N 1.195 122.397 121.223 -0.035 0.000 2.766 151 L HA 0.235 4.595 4.340 0.034 0.000 0.242 151 L C 0.064 176.924 176.870 -0.016 0.000 1.136 151 L CA -0.214 54.585 54.840 -0.068 0.000 0.933 151 L CB 0.093 42.064 42.059 -0.147 0.000 1.241 151 L HN 0.148 nan 8.230 nan 0.000 0.522 152 T N 0.631 115.191 114.554 0.011 0.000 2.908 152 T HA 0.253 4.623 4.350 0.034 0.000 0.301 152 T C 1.257 175.994 174.700 0.061 0.000 1.019 152 T CA 1.042 63.165 62.100 0.039 0.000 1.152 152 T CB 0.896 69.788 68.868 0.040 0.000 0.966 152 T HN 0.565 nan 8.240 nan 0.000 0.540 153 G N 2.850 111.705 108.800 0.091 0.000 2.176 153 G HA2 -0.232 3.748 3.960 0.034 0.000 0.253 153 G HA3 -0.232 3.748 3.960 0.034 0.000 0.253 153 G C 0.008 175.011 174.900 0.172 0.000 0.979 153 G CA 0.066 45.257 45.100 0.151 0.000 0.641 153 G HN 0.672 nan 8.290 nan 0.000 0.530 154 K N 1.182 121.602 120.400 0.034 0.000 2.203 154 K HA 0.549 4.889 4.320 0.034 0.000 0.251 154 K C -2.691 173.754 176.600 -0.258 0.000 0.944 154 K CA -2.135 54.078 56.287 -0.122 0.000 0.829 154 K CB 2.520 34.954 32.500 -0.111 0.000 1.125 154 K HN -0.015 nan 8.250 nan 0.000 0.430 155 P HA 0.095 nan 4.420 nan 0.000 0.276 155 P C -1.310 175.894 177.300 -0.161 0.000 1.243 155 P CA -0.203 62.628 63.100 -0.448 0.000 0.768 155 P CB 0.507 31.816 31.700 -0.652 0.000 0.856 156 K N 3.579 123.945 120.400 -0.057 0.000 2.425 156 K HA 0.473 4.813 4.320 0.034 0.000 0.259 156 K C -0.465 176.102 176.600 -0.055 0.000 0.978 156 K CA -0.470 55.817 56.287 0.001 0.000 0.883 156 K CB 1.145 33.743 32.500 0.163 0.000 1.110 156 K HN 0.413 nan 8.250 nan 0.000 0.436 157 L N 4.227 125.264 121.223 -0.311 0.000 2.305 157 L HA 0.514 4.874 4.340 0.034 0.000 0.284 157 L C -0.868 175.644 176.870 -0.597 0.000 1.013 157 L CA -0.814 53.855 54.840 -0.286 0.000 0.819 157 L CB 0.576 42.486 42.059 -0.249 0.000 1.227 157 L HN 0.439 nan 8.230 nan 0.000 0.417 158 F N 4.090 123.966 119.950 -0.124 0.000 2.402 158 F HA 0.510 5.049 4.527 0.021 0.000 0.355 158 F C 0.160 175.902 175.800 -0.096 0.000 1.123 158 F CA -0.392 57.534 58.000 -0.124 0.000 1.021 158 F CB 1.379 40.339 39.000 -0.066 0.000 1.160 158 F HN 0.241 nan 8.300 nan 0.000 0.451 159 I N 5.456 126.008 120.570 -0.031 0.000 2.355 159 I HA 0.418 4.608 4.170 0.034 0.000 0.288 159 I C -0.633 175.484 176.117 0.002 0.000 0.999 159 I CA -0.414 60.867 61.300 -0.031 0.000 1.163 159 I CB 1.292 39.230 38.000 -0.103 0.000 1.316 159 I HN 0.434 nan 8.210 nan 0.000 0.454 160 I N 6.087 126.676 120.570 0.031 0.000 2.439 160 I HA 0.233 4.423 4.170 0.034 0.000 0.283 160 I C -0.524 175.612 176.117 0.032 0.000 1.023 160 I CA -0.684 60.642 61.300 0.042 0.000 1.100 160 I CB 1.745 39.782 38.000 0.062 0.000 1.238 160 I HN 0.464 nan 8.210 nan 0.000 0.445 161 Q N 6.342 126.157 119.800 0.025 0.000 2.431 161 Q HA 0.810 5.170 4.340 0.034 0.000 0.249 161 Q C -1.213 174.803 176.000 0.026 0.000 1.025 161 Q CA -0.347 55.467 55.803 0.019 0.000 0.835 161 Q CB 1.361 30.103 28.738 0.007 0.000 1.207 161 Q HN 0.785 nan 8.270 nan 0.000 0.490 162 A N 2.289 125.129 122.820 0.034 0.000 2.583 162 A HA 0.514 4.855 4.320 0.034 0.000 0.292 162 A C -0.844 176.771 177.584 0.050 0.000 1.045 162 A CA -0.763 51.304 52.037 0.049 0.000 0.672 162 A CB 0.407 19.460 19.000 0.089 0.000 1.283 162 A HN 0.683 nan 8.150 nan 0.000 0.419 163 C N 0.160 119.496 119.300 0.059 0.000 2.700 163 C HA 0.449 4.929 4.460 0.034 0.000 0.397 163 C C 1.543 176.570 174.990 0.061 0.000 1.301 163 C CA 0.052 59.102 59.018 0.052 0.000 2.219 163 C CB -0.109 27.660 27.740 0.048 0.000 2.699 163 C HN 0.809 nan 8.230 nan 0.000 0.669 164 R N 0.861 121.388 120.500 0.046 0.000 2.629 164 R HA 0.433 4.793 4.340 0.034 0.000 0.408 164 R C 0.459 176.780 176.300 0.036 0.000 1.057 164 R CA 0.383 56.509 56.100 0.043 0.000 1.119 164 R CB 0.542 30.862 30.300 0.033 0.000 1.403 164 R HN 1.037 nan 8.270 nan 0.000 0.576 165 G N -0.059 108.762 108.800 0.036 0.000 2.332 165 G HA2 -0.135 3.845 3.960 0.034 0.000 0.265 165 G HA3 -0.135 3.845 3.960 0.034 0.000 0.265 165 G C -0.088 174.822 174.900 0.016 0.000 1.329 165 G CA -0.107 45.009 45.100 0.027 0.000 0.949 165 G HN 0.005 nan 8.290 nan 0.000 0.476 166 T N -1.736 112.823 114.554 0.009 0.000 3.231 166 T HA 0.476 4.846 4.350 0.034 0.000 0.292 166 T C 0.224 174.924 174.700 0.001 0.000 1.001 166 T CA 0.300 62.401 62.100 0.001 0.000 0.920 166 T CB 0.341 69.206 68.868 -0.005 0.000 1.140 166 T HN 0.529 nan 8.240 nan 0.000 0.525 167 E N 1.261 121.463 120.200 0.004 0.000 2.390 167 E HA 0.475 4.845 4.350 0.034 0.000 0.261 167 E C -0.807 175.795 176.600 0.003 0.000 1.076 167 E CA -0.359 56.043 56.400 0.003 0.000 0.905 167 E CB 1.040 30.743 29.700 0.005 0.000 0.984 167 E HN 0.379 nan 8.360 nan 0.000 0.427 168 L N 2.209 123.433 121.223 0.002 0.000 2.349 168 L HA 0.249 4.609 4.340 0.034 0.000 0.278 168 L C -0.355 176.516 176.870 0.002 0.000 0.996 168 L CA -0.674 54.166 54.840 0.001 0.000 0.825 168 L CB 1.546 43.605 42.059 -0.001 0.000 1.243 168 L HN 0.402 nan 8.230 nan 0.000 0.412 169 D N 2.073 122.475 120.400 0.003 0.000 2.380 169 D HA 0.149 4.809 4.640 0.034 0.000 0.230 169 D C 0.478 176.779 176.300 0.002 0.000 1.154 169 D CA -0.312 53.689 54.000 0.003 0.000 0.859 169 D CB 1.468 42.271 40.800 0.004 0.000 1.045 169 D HN 0.586 nan 8.370 nan 0.000 0.495 170 C N 3.075 122.376 119.300 0.002 0.000 2.539 170 C HA 0.364 4.844 4.460 0.034 0.000 0.268 170 C C 1.438 176.429 174.990 0.002 0.000 1.395 170 C CA 0.301 59.320 59.018 0.001 0.000 1.757 170 C CB -1.374 26.366 27.740 0.001 0.000 1.851 170 C HN 0.871 nan 8.230 nan 0.000 0.545 171 G N 0.760 109.561 108.800 0.002 0.000 2.796 171 G HA2 -0.058 3.922 3.960 0.034 0.000 0.226 171 G HA3 -0.058 3.922 3.960 0.034 0.000 0.226 171 G C -1.046 173.855 174.900 0.002 0.000 1.381 171 G CA 0.057 45.158 45.100 0.002 0.000 0.867 171 G HN 0.532 nan 8.290 nan 0.000 0.552 172 I N -0.030 120.541 120.570 0.002 0.000 2.827 172 I HA 0.830 5.020 4.170 0.034 0.000 0.298 172 I C -0.350 175.768 176.117 0.002 0.000 1.235 172 I CA 0.566 61.867 61.300 0.002 0.000 1.021 172 I CB 1.808 39.809 38.000 0.002 0.000 1.259 172 I HN 1.644 nan 8.210 nan 0.000 0.427 173 E N 0.000 120.201 120.200 0.001 0.000 2.725 173 E HA 0.000 4.370 4.350 0.034 0.000 0.291 173 E CA 0.000 56.401 56.400 0.001 0.000 0.976 173 E CB 0.000 29.701 29.700 0.001 0.000 0.812 173 E HN 0.000 nan 8.360 nan 0.000 0.440