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 3ebm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIYRDLISH DVMFSDIYKI REIADGLCLE VEGKMVSXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXITGV DIVMNHHLQE TSFTKEAYKK YIKDYMKSIK DATA SEQUENCE GKLEEQRPER VKPFMTGAAE QIKHILANFK NYQFFIGENM NPDGMVALLD DATA SEQUENCE YREDGVTPYM IFFKDGLEME KCLEHH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 I N 3.662 124.216 120.570 -0.026 0.000 2.315 2 I HA 0.475 4.645 4.170 -0.000 0.000 0.291 2 I C -0.229 175.817 176.117 -0.118 0.000 1.006 2 I CA -0.558 60.666 61.300 -0.128 0.000 1.265 2 I CB 0.781 38.674 38.000 -0.179 0.000 1.387 2 I HN 0.753 nan 8.210 nan 0.000 0.475 3 I N 4.019 124.474 120.570 -0.192 0.000 2.412 3 I HA 0.494 4.664 4.170 -0.000 0.000 0.296 3 I C -1.299 174.598 176.117 -0.367 0.000 0.987 3 I CA -0.704 60.499 61.300 -0.162 0.000 1.180 3 I CB 1.387 39.346 38.000 -0.069 0.000 1.340 3 I HN 0.215 nan 8.210 nan 0.000 0.455 4 Y N 5.048 125.052 120.300 -0.495 0.000 2.330 4 Y HA 0.619 5.169 4.550 -0.000 0.000 0.336 4 Y C 0.157 175.767 175.900 -0.484 0.000 1.036 4 Y CA -0.532 57.195 58.100 -0.623 0.000 1.125 4 Y CB 1.438 39.116 38.460 -1.304 0.000 1.194 4 Y HN 0.620 nan 8.280 nan 0.000 0.469 5 R N 0.804 121.217 120.500 -0.144 0.000 2.807 5 R HA 0.441 4.781 4.340 -0.000 0.000 0.276 5 R C -1.311 174.995 176.300 0.009 0.000 0.979 5 R CA -1.101 54.966 56.100 -0.055 0.000 0.928 5 R CB 1.491 31.788 30.300 -0.004 0.000 1.191 5 R HN 0.436 nan 8.270 nan 0.000 0.471 6 D N 1.962 122.395 120.400 0.055 0.000 2.472 6 D HA -0.064 4.576 4.640 -0.000 0.000 0.248 6 D C 0.800 177.095 176.300 -0.010 0.000 1.174 6 D CA -0.013 54.038 54.000 0.086 0.000 0.883 6 D CB 1.048 41.918 40.800 0.117 0.000 1.149 6 D HN 0.538 nan 8.370 nan 0.000 0.488 7 L N 5.006 126.230 121.223 0.002 0.000 2.191 7 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 7 L C 1.862 178.595 176.870 -0.228 0.000 1.103 7 L CA 1.503 56.298 54.840 -0.074 0.000 0.769 7 L CB -0.059 41.970 42.059 -0.050 0.000 0.908 7 L HN 0.586 nan 8.230 nan 0.000 0.438 8 I N -2.167 118.293 120.570 -0.182 0.000 2.729 8 I HA -0.091 4.079 4.170 -0.000 0.000 0.256 8 I C 2.172 178.089 176.117 -0.334 0.000 1.115 8 I CA 0.969 62.145 61.300 -0.206 0.000 1.446 8 I CB -0.130 37.864 38.000 -0.010 0.000 1.176 8 I HN 0.272 nan 8.210 nan 0.000 0.446 9 S N -1.345 114.245 115.700 -0.184 0.000 2.524 9 S HA -0.039 4.431 4.470 -0.000 0.000 0.216 9 S C 0.987 175.576 174.600 -0.020 0.000 0.987 9 S CA 0.107 58.270 58.200 -0.061 0.000 0.909 9 S CB -0.188 63.051 63.200 0.066 0.000 0.781 9 S HN 0.463 nan 8.310 nan 0.000 0.521 10 H N 0.144 119.257 119.070 0.071 0.000 3.631 10 H HA -0.113 4.443 4.556 -0.000 0.000 0.202 10 H C -0.969 174.389 175.328 0.050 0.000 1.029 10 H CA 1.236 57.311 56.048 0.046 0.000 1.208 10 H CB -2.426 27.354 29.762 0.030 0.000 1.124 10 H HN 0.488 nan 8.280 nan 0.000 0.329 11 D N 1.266 121.750 120.400 0.140 0.000 2.372 11 D HA 0.216 4.856 4.640 -0.000 0.000 0.243 11 D C 0.805 177.165 176.300 0.099 0.000 1.121 11 D CA -0.233 53.844 54.000 0.128 0.000 0.898 11 D CB 1.407 42.291 40.800 0.139 0.000 1.202 11 D HN -0.078 nan 8.370 nan 0.000 0.428 12 V N 3.726 123.696 119.914 0.094 0.000 2.479 12 V HA -0.058 4.062 4.120 -0.000 0.000 0.281 12 V C 1.411 177.512 176.094 0.011 0.000 1.031 12 V CA 0.068 62.388 62.300 0.033 0.000 1.038 12 V CB 0.858 32.731 31.823 0.084 0.000 0.981 12 V HN 0.460 nan 8.190 nan 0.000 0.478 13 M N 5.104 124.644 119.600 -0.101 0.000 2.429 13 M HA 0.318 4.798 4.480 -0.000 0.000 0.265 13 M C 0.238 176.422 176.300 -0.193 0.000 1.120 13 M CA 1.270 56.558 55.300 -0.021 0.000 1.173 13 M CB -0.236 32.391 32.600 0.044 0.000 1.343 13 M HN 0.728 nan 8.290 nan 0.000 0.464 14 F N -2.402 117.200 119.950 -0.581 0.000 2.799 14 F HA 0.571 5.098 4.527 -0.000 0.000 0.316 14 F C -0.569 175.092 175.800 -0.233 0.000 1.155 14 F CA -1.848 55.687 58.000 -0.776 0.000 0.916 14 F CB 0.293 38.893 39.000 -0.666 0.000 1.294 14 F HN -0.039 nan 8.300 nan 0.000 0.447 15 S N -0.882 114.990 115.700 0.287 0.000 2.759 15 S HA 0.464 4.934 4.470 -0.000 0.000 0.310 15 S C -0.211 174.711 174.600 0.537 0.000 1.123 15 S CA 0.001 58.424 58.200 0.372 0.000 0.959 15 S CB 1.490 64.901 63.200 0.351 0.000 1.172 15 S HN 0.830 nan 8.310 nan 0.000 0.539 16 D N -0.161 120.459 120.400 0.366 0.000 2.336 16 D HA -0.023 4.617 4.640 -0.000 0.000 0.229 16 D C 1.284 177.689 176.300 0.176 0.000 1.061 16 D CA -0.007 54.187 54.000 0.324 0.000 0.875 16 D CB -0.890 40.057 40.800 0.244 0.000 0.904 16 D HN 0.694 nan 8.370 nan 0.000 0.525 17 I N -3.336 117.277 120.570 0.071 0.000 3.620 17 I HA 0.200 4.370 4.170 -0.000 0.000 0.305 17 I C -0.666 175.229 176.117 -0.370 0.000 1.243 17 I CA -0.346 60.848 61.300 -0.177 0.000 1.196 17 I CB -0.689 37.143 38.000 -0.280 0.000 1.004 17 I HN -0.263 nan 8.210 nan 0.000 0.487 18 Y N 0.419 120.773 120.300 0.089 0.000 2.598 18 Y HA 0.505 5.055 4.550 0.000 0.000 0.340 18 Y C 0.186 176.092 175.900 0.010 0.000 1.038 18 Y CA -1.292 56.830 58.100 0.038 0.000 1.100 18 Y CB 1.013 39.481 38.460 0.014 0.000 1.281 18 Y HN -0.154 nan 8.280 nan 0.000 0.488 19 K N 2.873 123.363 120.400 0.151 0.000 2.315 19 K HA 0.308 4.628 4.320 -0.000 0.000 0.291 19 K C -0.990 175.620 176.600 0.015 0.000 1.074 19 K CA 0.243 56.567 56.287 0.062 0.000 0.936 19 K CB -0.107 32.413 32.500 0.033 0.000 1.049 19 K HN 0.460 nan 8.250 nan 0.000 0.471 20 I N 3.795 124.370 120.570 0.008 0.000 2.336 20 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 20 I C 0.209 176.302 176.117 -0.040 0.000 0.991 20 I CA -0.665 60.604 61.300 -0.051 0.000 1.227 20 I CB 1.139 39.118 38.000 -0.034 0.000 1.366 20 I HN 0.325 nan 8.210 nan 0.000 0.466 21 R N 4.645 125.104 120.500 -0.069 0.000 2.437 21 R HA 0.305 4.645 4.340 -0.000 0.000 0.310 21 R C -0.630 175.645 176.300 -0.042 0.000 0.955 21 R CA -0.744 55.323 56.100 -0.055 0.000 0.851 21 R CB 2.200 32.449 30.300 -0.086 0.000 1.161 21 R HN 0.561 nan 8.270 nan 0.000 0.446 22 E N 5.297 125.489 120.200 -0.014 0.000 2.052 22 E HA 0.111 4.461 4.350 -0.000 0.000 0.283 22 E C 0.000 176.598 176.600 -0.004 0.000 1.071 22 E CA -0.424 55.980 56.400 0.007 0.000 0.851 22 E CB 0.528 30.247 29.700 0.032 0.000 1.066 22 E HN 0.413 nan 8.360 nan 0.000 0.396 23 I N 0.817 121.380 120.570 -0.012 0.000 3.217 23 I HA 0.652 4.822 4.170 -0.000 0.000 0.308 23 I C 0.148 176.261 176.117 -0.006 0.000 1.091 23 I CA -0.388 60.898 61.300 -0.024 0.000 1.013 23 I CB 0.922 38.888 38.000 -0.055 0.000 1.250 23 I HN 0.628 nan 8.210 nan 0.000 0.496 24 A N 2.725 125.533 122.820 -0.019 0.000 2.846 24 A HA -0.222 4.098 4.320 -0.000 0.000 0.287 24 A C 0.523 178.120 177.584 0.022 0.000 1.469 24 A CA 1.309 53.341 52.037 -0.009 0.000 0.757 24 A CB -2.579 16.416 19.000 -0.009 0.000 1.033 24 A HN 1.417 nan 8.150 nan 0.000 0.516 25 D N -2.539 117.872 120.400 0.018 0.000 2.697 25 D HA 0.063 4.703 4.640 -0.000 0.000 0.238 25 D C 1.586 177.918 176.300 0.053 0.000 1.152 25 D CA 3.028 57.047 54.000 0.031 0.000 0.666 25 D CB -1.284 39.533 40.800 0.028 0.000 1.037 25 D HN 2.462 nan 8.370 nan 0.000 0.423 26 G N -0.775 108.059 108.800 0.056 0.000 2.155 26 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.257 26 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.257 26 G C 0.930 175.901 174.900 0.119 0.000 0.983 26 G CA 0.711 45.858 45.100 0.079 0.000 0.676 26 G HN 0.672 nan 8.290 nan 0.000 0.528 27 L N -0.378 120.922 121.223 0.127 0.000 2.127 27 L HA 0.430 4.770 4.340 -0.000 0.000 0.203 27 L C 1.500 178.504 176.870 0.222 0.000 1.080 27 L CA 1.718 56.682 54.840 0.206 0.000 0.768 27 L CB 0.216 42.392 42.059 0.195 0.000 0.924 27 L HN 0.406 nan 8.230 nan 0.000 0.444 28 C N -0.673 118.696 119.300 0.115 0.000 2.667 28 C HA 0.553 5.013 4.460 -0.000 0.000 0.323 28 C C -0.306 174.721 174.990 0.062 0.000 1.214 28 C CA -1.266 57.789 59.018 0.062 0.000 1.721 28 C CB 1.543 29.243 27.740 -0.067 0.000 2.275 28 C HN 0.106 nan 8.230 nan 0.000 0.491 29 L N 1.891 123.164 121.223 0.082 0.000 2.305 29 L HA 0.480 4.820 4.340 -0.000 0.000 0.284 29 L C -0.026 176.847 176.870 0.005 0.000 1.013 29 L CA 0.002 54.862 54.840 0.033 0.000 0.819 29 L CB 1.232 43.308 42.059 0.029 0.000 1.227 29 L HN 0.720 nan 8.230 nan 0.000 0.417 30 E N 3.176 123.341 120.200 -0.058 0.000 2.035 30 E HA 0.333 4.683 4.350 -0.000 0.000 0.271 30 E C -1.273 175.250 176.600 -0.128 0.000 0.953 30 E CA -0.565 55.799 56.400 -0.060 0.000 0.777 30 E CB 1.402 31.037 29.700 -0.108 0.000 1.104 30 E HN 0.301 nan 8.360 nan 0.000 0.408 31 V N 4.786 124.603 119.914 -0.160 0.000 2.364 31 V HA 0.155 4.275 4.120 -0.000 0.000 0.272 31 V C 0.278 176.294 176.094 -0.130 0.000 1.036 31 V CA -0.499 61.630 62.300 -0.285 0.000 0.880 31 V CB 1.252 32.680 31.823 -0.658 0.000 0.991 31 V HN 0.681 nan 8.190 nan 0.000 0.460 32 E N 3.163 123.322 120.200 -0.068 0.000 2.259 32 E HA 0.530 4.880 4.350 -0.000 0.000 0.281 32 E C 0.234 176.850 176.600 0.028 0.000 1.037 32 E CA -0.132 56.269 56.400 0.003 0.000 0.854 32 E CB 1.256 30.961 29.700 0.007 0.000 1.051 32 E HN 0.854 nan 8.360 nan 0.000 0.409 33 G N 3.304 112.105 108.800 0.001 0.000 2.644 33 G HA2 0.486 4.446 3.960 -0.000 0.000 0.307 33 G HA3 0.486 4.446 3.960 -0.000 0.000 0.307 33 G C -1.150 173.774 174.900 0.040 0.000 1.250 33 G CA -0.614 44.499 45.100 0.021 0.000 0.996 33 G HN 0.366 nan 8.290 nan 0.000 0.489 34 K N -0.223 120.213 120.400 0.061 0.000 2.259 34 K HA 0.487 4.807 4.320 -0.000 0.000 0.252 34 K C -0.501 176.120 176.600 0.035 0.000 0.936 34 K CA -0.632 55.685 56.287 0.050 0.000 0.810 34 K CB 1.824 34.358 32.500 0.057 0.000 1.143 34 K HN 0.338 nan 8.250 nan 0.000 0.427 35 M N 2.156 121.784 119.600 0.046 0.000 2.184 35 M HA 0.277 4.757 4.480 -0.000 0.000 0.351 35 M C -0.567 175.754 176.300 0.036 0.000 1.395 35 M CA -0.362 54.969 55.300 0.051 0.000 1.117 35 M CB 0.177 32.826 32.600 0.082 0.000 1.708 35 M HN 0.105 nan 8.290 nan 0.000 0.468 36 V N 2.440 122.370 119.914 0.026 0.000 2.823 36 V HA 0.900 5.020 4.120 -0.000 0.000 0.312 36 V C -0.157 175.947 176.094 0.018 0.000 1.072 36 V CA -0.506 61.806 62.300 0.019 0.000 0.937 36 V CB 2.330 34.162 31.823 0.014 0.000 1.013 36 V HN 1.055 nan 8.190 nan 0.000 0.430 68 T N 3.357 117.926 114.554 0.023 0.000 2.926 68 T HA 0.719 5.069 4.350 -0.000 0.000 0.307 68 T C 0.331 175.052 174.700 0.035 0.000 1.059 68 T CA 1.169 63.285 62.100 0.026 0.000 1.122 68 T CB 0.897 69.779 68.868 0.024 0.000 0.972 68 T HN 1.218 nan 8.240 nan 0.000 0.545 69 G N 1.891 110.712 108.800 0.036 0.000 2.360 69 G HA2 0.426 4.386 3.960 -0.000 0.000 0.276 69 G HA3 0.426 4.386 3.960 -0.000 0.000 0.276 69 G C -1.686 173.223 174.900 0.016 0.000 1.256 69 G CA -0.185 44.937 45.100 0.037 0.000 0.890 69 G HN 0.871 nan 8.290 nan 0.000 0.486 70 V N 1.837 121.732 119.914 -0.032 0.000 2.540 70 V HA 0.374 4.494 4.120 -0.000 0.000 0.302 70 V C 0.953 177.004 176.094 -0.072 0.000 1.035 70 V CA 0.192 62.447 62.300 -0.074 0.000 0.873 70 V CB 1.631 33.343 31.823 -0.185 0.000 0.992 70 V HN 0.959 nan 8.190 nan 0.000 0.428 71 D N 3.982 124.370 120.400 -0.019 0.000 2.123 71 D HA -0.228 4.412 4.640 -0.000 0.000 0.196 71 D C 1.607 177.924 176.300 0.028 0.000 0.992 71 D CA 1.543 55.559 54.000 0.028 0.000 0.833 71 D CB -0.115 40.754 40.800 0.114 0.000 0.954 71 D HN 0.543 nan 8.370 nan 0.000 0.455 72 I N 0.453 121.007 120.570 -0.026 0.000 2.118 72 I HA -0.276 3.894 4.170 -0.000 0.000 0.241 72 I C 2.625 178.747 176.117 0.008 0.000 1.070 72 I CA 1.002 62.263 61.300 -0.065 0.000 1.327 72 I CB -0.386 37.441 38.000 -0.288 0.000 1.034 72 I HN -0.053 nan 8.210 nan 0.000 0.405 73 V N 0.444 120.267 119.914 -0.151 0.000 2.295 73 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 73 V C 2.451 178.504 176.094 -0.069 0.000 1.049 73 V CA 2.034 64.235 62.300 -0.165 0.000 1.024 73 V CB -0.511 31.087 31.823 -0.374 0.000 0.648 73 V HN 0.391 nan 8.190 nan 0.000 0.447 74 M N 0.931 120.475 119.600 -0.092 0.000 2.156 74 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 74 M C 1.879 178.009 176.300 -0.282 0.000 1.067 74 M CA 1.866 57.094 55.300 -0.119 0.000 1.131 74 M CB -0.514 32.045 32.600 -0.069 0.000 1.368 74 M HN 0.632 nan 8.290 nan 0.000 0.416 75 N N -1.396 117.132 118.700 -0.286 0.000 2.336 75 N HA -0.058 4.682 4.740 -0.000 0.000 0.189 75 N C 0.580 175.732 175.510 -0.597 0.000 1.113 75 N CA 0.361 53.148 53.050 -0.439 0.000 0.858 75 N CB 0.063 38.364 38.487 -0.308 0.000 0.970 75 N HN 0.491 nan 8.380 nan 0.000 0.471 76 H N 0.015 118.998 119.070 -0.146 0.000 2.893 76 H HA 0.103 4.659 4.556 -0.000 0.000 0.270 76 H C -0.309 175.065 175.328 0.077 0.000 1.095 76 H CA -0.186 55.866 56.048 0.006 0.000 1.186 76 H CB 0.142 29.958 29.762 0.089 0.000 1.562 76 H HN 0.373 nan 8.280 nan 0.000 0.536 77 H N -0.088 119.074 119.070 0.153 0.000 2.770 77 H HA -0.135 4.421 4.556 -0.000 0.000 0.309 77 H C -0.167 175.259 175.328 0.165 0.000 1.206 77 H CA 0.156 56.284 56.048 0.132 0.000 1.147 77 H CB -2.185 27.642 29.762 0.108 0.000 1.422 77 H HN 0.250 nan 8.280 nan 0.000 0.420 78 L N 0.998 122.365 121.223 0.239 0.000 2.416 78 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 78 L C 0.738 177.817 176.870 0.348 0.000 1.161 78 L CA -0.009 54.999 54.840 0.280 0.000 0.845 78 L CB 0.494 42.693 42.059 0.233 0.000 1.119 78 L HN 0.251 nan 8.230 nan 0.000 0.464 79 Q N 3.165 123.152 119.800 0.312 0.000 2.290 79 Q HA 0.246 4.586 4.340 -0.000 0.000 0.259 79 Q C -0.443 175.631 176.000 0.124 0.000 0.941 79 Q CA -0.309 55.625 55.803 0.218 0.000 0.912 79 Q CB 1.933 30.744 28.738 0.121 0.000 1.244 79 Q HN 0.486 nan 8.270 nan 0.000 0.441 80 E N 1.222 121.381 120.200 -0.068 0.000 2.373 80 E HA 0.195 4.545 4.350 -0.000 0.000 0.267 80 E C -0.670 175.756 176.600 -0.289 0.000 1.032 80 E CA 0.259 56.324 56.400 -0.558 0.000 0.889 80 E CB 0.875 30.220 29.700 -0.590 0.000 0.984 80 E HN 0.483 nan 8.360 nan 0.000 0.425 81 T N 1.334 115.712 114.554 -0.294 0.000 2.838 81 T HA 0.516 4.866 4.350 -0.000 0.000 0.292 81 T C -1.205 173.381 174.700 -0.190 0.000 1.113 81 T CA -0.417 61.541 62.100 -0.236 0.000 1.008 81 T CB 1.375 70.084 68.868 -0.265 0.000 1.259 81 T HN 0.505 nan 8.240 nan 0.000 0.520 82 S N 0.700 116.201 115.700 -0.331 0.000 2.599 82 S HA 0.888 5.358 4.470 -0.000 0.000 0.287 82 S C -1.586 172.664 174.600 -0.583 0.000 1.105 82 S CA -0.703 57.376 58.200 -0.203 0.000 0.899 82 S CB 1.425 64.579 63.200 -0.077 0.000 1.100 82 S HN 0.560 nan 8.310 nan 0.000 0.482 83 F N 0.541 120.415 119.950 -0.126 0.000 2.591 83 F HA 0.512 5.039 4.527 -0.000 0.000 0.309 83 F C 0.711 176.594 175.800 0.138 0.000 1.098 83 F CA -0.580 57.362 58.000 -0.096 0.000 0.937 83 F CB 2.522 41.340 39.000 -0.303 0.000 1.250 83 F HN 0.895 nan 8.300 nan 0.000 0.447 84 T N -1.488 113.244 114.554 0.296 0.000 2.788 84 T HA 0.215 4.565 4.350 -0.000 0.000 0.287 84 T C 1.106 175.879 174.700 0.121 0.000 1.007 84 T CA -0.625 61.605 62.100 0.217 0.000 1.005 84 T CB 1.309 70.240 68.868 0.106 0.000 1.012 84 T HN 0.746 nan 8.240 nan 0.000 0.530 85 K N -0.088 120.214 120.400 -0.163 0.000 2.097 85 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 85 K C 2.189 178.650 176.600 -0.232 0.000 1.049 85 K CA 1.408 57.344 56.287 -0.585 0.000 0.933 85 K CB -0.080 32.126 32.500 -0.490 0.000 0.717 85 K HN 0.681 nan 8.250 nan 0.000 0.442 86 E N -0.271 119.884 120.200 -0.076 0.000 2.076 86 E HA -0.011 4.339 4.350 -0.000 0.000 0.190 86 E C 1.607 178.232 176.600 0.041 0.000 0.979 86 E CA 1.075 57.464 56.400 -0.019 0.000 0.807 86 E CB -0.017 29.679 29.700 -0.005 0.000 0.761 86 E HN 0.353 nan 8.360 nan 0.000 0.454 87 A N -0.297 122.591 122.820 0.113 0.000 1.930 87 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 87 A C 2.107 179.832 177.584 0.235 0.000 1.175 87 A CA 1.450 53.609 52.037 0.204 0.000 0.627 87 A CB -0.866 18.301 19.000 0.277 0.000 0.815 87 A HN 0.468 nan 8.150 nan 0.000 0.443 88 Y N 0.654 120.971 120.300 0.028 0.000 2.224 88 Y HA -0.159 4.391 4.550 -0.000 0.000 0.289 88 Y C 2.236 178.084 175.900 -0.087 0.000 1.146 88 Y CA 2.108 60.053 58.100 -0.258 0.000 1.182 88 Y CB -0.129 38.164 38.460 -0.277 0.000 0.983 88 Y HN 0.251 nan 8.280 nan 0.000 0.524 89 K N 0.008 120.383 120.400 -0.042 0.000 2.025 89 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 89 K C 2.106 178.637 176.600 -0.115 0.000 1.049 89 K CA 1.687 57.921 56.287 -0.089 0.000 0.933 89 K CB -0.178 32.301 32.500 -0.035 0.000 0.714 89 K HN 0.139 nan 8.250 nan 0.000 0.438 90 K N 0.918 121.290 120.400 -0.046 0.000 2.032 90 K HA -0.244 4.075 4.320 -0.000 0.000 0.209 90 K C 2.117 178.688 176.600 -0.048 0.000 1.048 90 K CA 1.636 57.909 56.287 -0.024 0.000 0.927 90 K CB -0.654 31.866 32.500 0.034 0.000 0.712 90 K HN 0.190 nan 8.250 nan 0.000 0.441 91 Y N 0.141 120.352 120.300 -0.147 0.000 2.181 91 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 91 Y C 1.914 177.681 175.900 -0.222 0.000 1.146 91 Y CA 1.807 59.813 58.100 -0.157 0.000 1.164 91 Y CB -0.318 38.039 38.460 -0.172 0.000 0.982 91 Y HN 0.173 nan 8.280 nan 0.000 0.515 92 I N 0.484 120.629 120.570 -0.709 0.000 2.617 92 I HA -0.132 4.038 4.170 -0.000 0.000 0.256 92 I C 2.117 178.000 176.117 -0.390 0.000 1.167 92 I CA 1.118 61.984 61.300 -0.723 0.000 1.469 92 I CB -0.394 37.202 38.000 -0.674 0.000 1.098 92 I HN 0.133 nan 8.210 nan 0.000 0.436 93 K N 0.247 120.477 120.400 -0.282 0.000 2.026 93 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 93 K C 1.804 178.298 176.600 -0.177 0.000 1.048 93 K CA 1.740 57.917 56.287 -0.183 0.000 0.929 93 K CB -0.279 32.145 32.500 -0.126 0.000 0.713 93 K HN 0.339 nan 8.250 nan 0.000 0.439 94 D N -0.020 120.265 120.400 -0.191 0.000 2.104 94 D HA -0.197 4.442 4.640 -0.000 0.000 0.194 94 D C 1.871 178.061 176.300 -0.182 0.000 0.994 94 D CA 1.253 55.162 54.000 -0.152 0.000 0.830 94 D CB -0.201 40.536 40.800 -0.104 0.000 0.959 94 D HN 0.178 nan 8.370 nan 0.000 0.452 95 Y N 1.155 121.183 120.300 -0.455 0.000 2.181 95 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 95 Y C 2.473 178.231 175.900 -0.236 0.000 1.146 95 Y CA 1.348 59.197 58.100 -0.419 0.000 1.164 95 Y CB -0.273 37.755 38.460 -0.721 0.000 0.982 95 Y HN -0.123 nan 8.280 nan 0.000 0.515 96 M N 0.437 119.904 119.600 -0.222 0.000 2.080 96 M HA -0.251 4.229 4.480 -0.000 0.000 0.260 96 M C 2.192 178.443 176.300 -0.080 0.000 1.068 96 M CA 2.513 57.749 55.300 -0.108 0.000 1.109 96 M CB -0.302 32.217 32.600 -0.135 0.000 1.342 96 M HN 0.296 nan 8.290 nan 0.000 0.405 97 K N -0.866 119.460 120.400 -0.124 0.000 2.217 97 K HA 0.025 4.345 4.320 -0.000 0.000 0.202 97 K C 1.670 178.188 176.600 -0.137 0.000 1.051 97 K CA 1.562 57.790 56.287 -0.099 0.000 0.952 97 K CB -0.254 32.197 32.500 -0.081 0.000 0.736 97 K HN 0.058 nan 8.250 nan 0.000 0.453 98 S N 1.283 116.860 115.700 -0.204 0.000 2.368 98 S HA -0.002 4.468 4.470 -0.000 0.000 0.224 98 S C 1.886 176.314 174.600 -0.287 0.000 1.029 98 S CA 0.911 58.981 58.200 -0.217 0.000 0.988 98 S CB -0.155 62.914 63.200 -0.218 0.000 0.838 98 S HN 0.225 nan 8.310 nan 0.000 0.462 99 I N 1.672 121.973 120.570 -0.449 0.000 2.353 99 I HA -0.075 4.095 4.170 -0.000 0.000 0.248 99 I C 2.485 178.357 176.117 -0.409 0.000 1.119 99 I CA 1.103 62.071 61.300 -0.554 0.000 1.417 99 I CB -0.962 36.462 38.000 -0.959 0.000 1.078 99 I HN 0.260 nan 8.210 nan 0.000 0.421 100 K N 1.350 121.610 120.400 -0.233 0.000 2.032 100 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 100 K C 2.050 178.586 176.600 -0.106 0.000 1.048 100 K CA 1.828 58.057 56.287 -0.097 0.000 0.927 100 K CB -0.445 32.058 32.500 0.004 0.000 0.712 100 K HN 0.389 nan 8.250 nan 0.000 0.441 101 G N 1.393 110.126 108.800 -0.112 0.000 2.422 101 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 101 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 101 G C 1.569 176.412 174.900 -0.094 0.000 1.140 101 G CA 0.358 45.405 45.100 -0.087 0.000 0.775 101 G HN 0.213 nan 8.290 nan 0.000 0.545 102 K N 0.209 120.529 120.400 -0.133 0.000 2.062 102 K HA 0.121 4.441 4.320 -0.000 0.000 0.205 102 K C 2.527 179.059 176.600 -0.113 0.000 1.051 102 K CA 0.458 56.672 56.287 -0.121 0.000 0.941 102 K CB -0.503 31.904 32.500 -0.155 0.000 0.719 102 K HN 0.338 nan 8.250 nan 0.000 0.440 103 L N 1.006 122.140 121.223 -0.148 0.000 2.056 103 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 103 L C 2.315 179.143 176.870 -0.069 0.000 1.078 103 L CA 1.172 55.940 54.840 -0.120 0.000 0.749 103 L CB -0.420 41.545 42.059 -0.156 0.000 0.901 103 L HN 0.219 nan 8.230 nan 0.000 0.433 104 E N -0.290 119.874 120.200 -0.060 0.000 2.171 104 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 104 E C 2.108 178.689 176.600 -0.032 0.000 0.997 104 E CA 0.967 57.345 56.400 -0.037 0.000 0.810 104 E CB 0.065 29.745 29.700 -0.033 0.000 0.738 104 E HN 0.372 nan 8.360 nan 0.000 0.467 105 E N 0.370 120.547 120.200 -0.039 0.000 2.033 105 E HA -0.142 4.208 4.350 -0.000 0.000 0.189 105 E C 2.086 178.670 176.600 -0.027 0.000 0.979 105 E CA 1.208 57.590 56.400 -0.030 0.000 0.802 105 E CB 0.183 29.865 29.700 -0.031 0.000 0.763 105 E HN 0.453 nan 8.360 nan 0.000 0.449 106 Q N -0.877 118.903 119.800 -0.033 0.000 2.390 106 Q HA 0.173 4.513 4.340 -0.000 0.000 0.216 106 Q C 0.582 176.567 176.000 -0.025 0.000 0.916 106 Q CA 0.206 55.992 55.803 -0.028 0.000 0.911 106 Q CB 0.512 29.232 28.738 -0.029 0.000 1.035 106 Q HN -0.130 nan 8.270 nan 0.000 0.541 107 R N 1.017 121.498 120.500 -0.032 0.000 2.644 107 R HA 0.268 4.608 4.340 -0.000 0.000 0.271 107 R C -2.406 173.882 176.300 -0.020 0.000 1.687 107 R CA -1.496 54.590 56.100 -0.023 0.000 1.655 107 R CB 1.451 31.736 30.300 -0.024 0.000 1.285 107 R HN 0.094 nan 8.270 nan 0.000 0.643 108 P HA -0.207 nan 4.420 nan 0.000 0.220 108 P C 1.121 178.424 177.300 0.004 0.000 1.148 108 P CA 0.994 64.090 63.100 -0.008 0.000 0.803 108 P CB 0.319 32.015 31.700 -0.007 0.000 0.782 109 E N -0.154 120.051 120.200 0.008 0.000 2.409 109 E HA -0.154 4.196 4.350 -0.000 0.000 0.198 109 E C 1.370 177.989 176.600 0.031 0.000 1.024 109 E CA 0.941 57.351 56.400 0.018 0.000 0.861 109 E CB -0.550 29.160 29.700 0.017 0.000 0.788 109 E HN 0.188 nan 8.360 nan 0.000 0.521 110 R N 1.103 121.620 120.500 0.029 0.000 2.300 110 R HA 0.080 4.420 4.340 -0.000 0.000 0.199 110 R C 2.445 178.799 176.300 0.090 0.000 0.920 110 R CA 0.810 56.942 56.100 0.054 0.000 1.046 110 R CB -0.470 29.847 30.300 0.028 0.000 0.984 110 R HN 0.308 nan 8.270 nan 0.000 0.493 111 V N -0.430 119.522 119.914 0.064 0.000 2.255 111 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 111 V C 2.057 178.223 176.094 0.120 0.000 1.051 111 V CA 1.339 63.693 62.300 0.091 0.000 1.018 111 V CB -0.395 31.453 31.823 0.043 0.000 0.641 111 V HN -0.022 nan 8.190 nan 0.000 0.445 112 K N 0.936 121.380 120.400 0.074 0.000 2.002 112 K HA -0.006 4.314 4.320 -0.000 0.000 0.209 112 K C 0.620 177.257 176.600 0.062 0.000 1.048 112 K CA 1.967 58.286 56.287 0.054 0.000 0.930 112 K CB -2.117 30.403 32.500 0.033 0.000 0.714 112 K HN 0.452 nan 8.250 nan 0.000 0.438 113 P HA -0.163 nan 4.420 nan 0.000 0.215 113 P C 1.505 178.876 177.300 0.119 0.000 1.157 113 P CA 1.056 64.210 63.100 0.090 0.000 0.874 113 P CB -0.130 31.631 31.700 0.103 0.000 0.790 114 F N -0.512 119.453 119.950 0.025 0.000 2.075 114 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 114 F C 2.088 177.891 175.800 0.005 0.000 1.113 114 F CA 1.683 59.698 58.000 0.025 0.000 1.218 114 F CB -0.766 38.231 39.000 -0.006 0.000 0.984 114 F HN -0.243 nan 8.300 nan 0.000 0.472 115 M N 0.230 119.751 119.600 -0.132 0.000 2.117 115 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 115 M C 2.125 178.305 176.300 -0.199 0.000 1.065 115 M CA 1.947 57.108 55.300 -0.233 0.000 1.114 115 M CB -1.737 30.833 32.600 -0.049 0.000 1.361 115 M HN 0.162 nan 8.290 nan 0.000 0.408 116 T N -0.013 114.480 114.554 -0.101 0.000 2.732 116 T HA -0.030 4.320 4.350 -0.000 0.000 0.261 116 T C 1.844 176.501 174.700 -0.071 0.000 1.040 116 T CA 1.561 63.622 62.100 -0.064 0.000 1.145 116 T CB -0.765 68.091 68.868 -0.020 0.000 0.866 116 T HN 0.549 nan 8.240 nan 0.000 0.427 117 G N 1.338 110.100 108.800 -0.063 0.000 2.459 117 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.217 117 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.217 117 G C 1.872 176.750 174.900 -0.036 0.000 1.183 117 G CA 1.017 46.105 45.100 -0.020 0.000 0.776 117 G HN 0.570 nan 8.290 nan 0.000 0.552 118 A N 1.215 123.923 122.820 -0.188 0.000 1.908 118 A HA 0.185 4.505 4.320 -0.000 0.000 0.218 118 A C 2.840 180.375 177.584 -0.083 0.000 1.181 118 A CA 2.485 54.417 52.037 -0.175 0.000 0.627 118 A CB -0.893 17.666 19.000 -0.736 0.000 0.818 118 A HN 0.920 nan 8.150 nan 0.000 0.445 119 A N -0.692 122.048 122.820 -0.133 0.000 1.940 119 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 119 A C 1.978 179.564 177.584 0.003 0.000 1.176 119 A CA 2.206 54.205 52.037 -0.063 0.000 0.631 119 A CB -0.415 18.541 19.000 -0.074 0.000 0.814 119 A HN 0.510 nan 8.150 nan 0.000 0.446 120 E N -0.949 119.259 120.200 0.012 0.000 2.158 120 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 120 E C 2.099 178.755 176.600 0.093 0.000 0.982 120 E CA 1.175 57.602 56.400 0.046 0.000 0.823 120 E CB -0.148 29.569 29.700 0.029 0.000 0.766 120 E HN 0.611 nan 8.360 nan 0.000 0.468 121 Q N -0.110 119.756 119.800 0.109 0.000 2.123 121 Q HA -0.038 4.302 4.340 -0.000 0.000 0.199 121 Q C 1.716 177.849 176.000 0.222 0.000 0.966 121 Q CA 1.072 56.975 55.803 0.166 0.000 0.845 121 Q CB -0.120 28.735 28.738 0.195 0.000 0.907 121 Q HN 0.265 nan 8.270 nan 0.000 0.439 122 I N 0.690 121.380 120.570 0.200 0.000 2.208 122 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 122 I C 1.955 178.186 176.117 0.190 0.000 1.097 122 I CA 1.553 62.984 61.300 0.219 0.000 1.363 122 I CB -1.095 36.989 38.000 0.139 0.000 1.051 122 I HN 0.284 nan 8.210 nan 0.000 0.413 123 K N -0.376 120.111 120.400 0.146 0.000 2.063 123 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 123 K C 2.218 178.915 176.600 0.161 0.000 1.048 123 K CA 1.663 58.026 56.287 0.127 0.000 0.928 123 K CB -0.361 32.199 32.500 0.099 0.000 0.713 123 K HN 0.365 nan 8.250 nan 0.000 0.442 124 H N 0.869 120.004 119.070 0.107 0.000 2.326 124 H HA -0.019 4.537 4.556 0.000 0.000 0.301 124 H C 1.861 177.298 175.328 0.181 0.000 1.081 124 H CA 1.704 57.826 56.048 0.123 0.000 1.334 124 H CB -0.073 29.752 29.762 0.106 0.000 1.385 124 H HN 0.057 nan 8.280 nan 0.000 0.504 125 I N 0.051 120.737 120.570 0.193 0.000 2.163 125 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 125 I C 2.214 178.490 176.117 0.266 0.000 1.085 125 I CA 1.229 62.626 61.300 0.162 0.000 1.347 125 I CB -0.279 37.766 38.000 0.074 0.000 1.044 125 I HN 0.274 nan 8.210 nan 0.000 0.408 126 L N 0.328 121.687 121.223 0.226 0.000 2.191 126 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 126 L C 2.767 179.717 176.870 0.134 0.000 1.103 126 L CA 1.009 55.955 54.840 0.177 0.000 0.769 126 L CB -0.670 41.438 42.059 0.083 0.000 0.908 126 L HN 0.261 nan 8.230 nan 0.000 0.438 127 A N 0.937 123.805 122.820 0.080 0.000 1.898 127 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 127 A C 1.245 178.838 177.584 0.015 0.000 1.181 127 A CA 1.680 53.732 52.037 0.024 0.000 0.620 127 A CB -0.529 18.459 19.000 -0.019 0.000 0.819 127 A HN 0.609 nan 8.150 nan 0.000 0.442 128 N N -1.544 117.156 118.700 -0.001 0.000 2.535 128 N HA 0.282 5.022 4.740 -0.000 0.000 0.294 128 N C 0.328 175.860 175.510 0.036 0.000 1.408 128 N CA -0.339 52.682 53.050 -0.047 0.000 0.927 128 N CB 0.172 38.536 38.487 -0.206 0.000 1.276 128 N HN 0.272 nan 8.380 nan 0.000 0.505 129 F N 1.744 121.715 119.950 0.035 0.000 2.154 129 F HA -0.138 4.389 4.527 0.000 0.000 0.301 129 F C 1.785 177.625 175.800 0.067 0.000 1.087 129 F CA 1.540 59.615 58.000 0.125 0.000 1.274 129 F CB 0.244 39.298 39.000 0.089 0.000 1.009 129 F HN -0.008 nan 8.300 nan 0.000 0.485 130 K N -0.203 120.226 120.400 0.048 0.000 2.362 130 K HA -0.099 4.221 4.320 -0.000 0.000 0.200 130 K C 1.270 177.737 176.600 -0.220 0.000 1.046 130 K CA 0.939 57.190 56.287 -0.059 0.000 0.952 130 K CB -0.161 32.340 32.500 0.002 0.000 0.753 130 K HN 0.227 nan 8.250 nan 0.000 0.466 131 N N -0.310 118.167 118.700 -0.371 0.000 2.463 131 N HA -0.040 4.700 4.740 -0.000 0.000 0.181 131 N C -0.458 174.654 175.510 -0.664 0.000 1.078 131 N CA 0.686 53.421 53.050 -0.525 0.000 0.902 131 N CB 0.196 38.286 38.487 -0.661 0.000 0.970 131 N HN 0.117 nan 8.380 nan 0.000 0.451 132 Y N 0.618 120.647 120.300 -0.452 0.000 2.457 132 Y HA 0.461 5.011 4.550 -0.000 0.000 0.333 132 Y C 0.572 175.923 175.900 -0.915 0.000 1.119 132 Y CA -0.782 56.914 58.100 -0.674 0.000 1.143 132 Y CB 1.136 39.109 38.460 -0.812 0.000 1.230 132 Y HN -0.222 nan 8.280 nan 0.000 0.469 133 Q N 1.058 120.479 119.800 -0.631 0.000 2.351 133 Q HA 0.606 4.946 4.340 -0.000 0.000 0.273 133 Q C -1.792 173.738 176.000 -0.783 0.000 1.077 133 Q CA -0.893 54.509 55.803 -0.668 0.000 0.843 133 Q CB 1.933 30.566 28.738 -0.176 0.000 1.367 133 Q HN 0.533 nan 8.270 nan 0.000 0.449 134 F N 1.064 120.875 119.950 -0.231 0.000 2.482 134 F HA 0.570 5.097 4.527 0.000 0.000 0.331 134 F C -0.771 174.779 175.800 -0.416 0.000 1.115 134 F CA -0.587 57.320 58.000 -0.155 0.000 0.955 134 F CB 1.010 40.029 39.000 0.030 0.000 1.136 134 F HN 0.332 nan 8.300 nan 0.000 0.452 135 F N 3.569 123.588 119.950 0.116 0.000 2.556 135 F HA 0.695 5.222 4.527 0.000 0.000 0.314 135 F C -0.083 175.769 175.800 0.088 0.000 1.106 135 F CA -1.185 56.856 58.000 0.068 0.000 0.911 135 F CB 1.898 40.904 39.000 0.009 0.000 1.190 135 F HN 0.318 nan 8.300 nan 0.000 0.448 136 I N -0.582 120.138 120.570 0.249 0.000 3.067 136 I HA 0.959 5.129 4.170 -0.000 0.000 0.312 136 I C 0.439 176.690 176.117 0.223 0.000 1.073 136 I CA -1.179 60.243 61.300 0.203 0.000 1.016 136 I CB 1.476 39.551 38.000 0.126 0.000 1.227 136 I HN 0.626 nan 8.210 nan 0.000 0.456 137 G N 0.743 109.665 108.800 0.204 0.000 2.712 137 G HA2 0.047 4.007 3.960 -0.000 0.000 0.258 137 G HA3 0.047 4.007 3.960 -0.000 0.000 0.258 137 G C 0.380 175.385 174.900 0.174 0.000 1.241 137 G CA -0.077 45.142 45.100 0.198 0.000 0.923 137 G HN 0.946 nan 8.290 nan 0.000 0.548 138 E N -0.466 119.837 120.200 0.173 0.000 2.110 138 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 138 E C 1.851 178.515 176.600 0.107 0.000 0.988 138 E CA 0.922 57.413 56.400 0.152 0.000 0.804 138 E CB 0.034 29.825 29.700 0.151 0.000 0.745 138 E HN 0.432 nan 8.360 nan 0.000 0.458 139 N N 0.118 118.879 118.700 0.101 0.000 2.550 139 N HA -0.054 4.686 4.740 -0.000 0.000 0.186 139 N C 0.316 175.870 175.510 0.073 0.000 1.110 139 N CA 0.636 53.734 53.050 0.080 0.000 0.912 139 N CB 0.054 38.592 38.487 0.085 0.000 0.968 139 N HN 0.230 nan 8.380 nan 0.000 0.448 140 M N -0.526 119.123 119.600 0.082 0.000 2.682 140 M HA -0.228 4.252 4.480 -0.000 0.000 0.196 140 M C -0.228 176.110 176.300 0.063 0.000 0.542 140 M CA 0.153 55.492 55.300 0.065 0.000 0.593 140 M CB -1.743 30.882 32.600 0.042 0.000 2.183 140 M HN 0.086 nan 8.290 nan 0.000 0.663 141 N N 2.624 121.373 118.700 0.082 0.000 2.434 141 N HA 0.075 4.815 4.740 -0.000 0.000 0.268 141 N C -1.155 174.419 175.510 0.107 0.000 1.256 141 N CA -1.009 52.094 53.050 0.089 0.000 0.914 141 N CB 0.820 39.365 38.487 0.096 0.000 1.088 141 N HN 0.214 nan 8.380 nan 0.000 0.478 142 P HA -0.032 nan 4.420 nan 0.000 0.226 142 P C -0.039 177.408 177.300 0.244 0.000 1.153 142 P CA 0.859 64.032 63.100 0.122 0.000 0.777 142 P CB 0.499 32.254 31.700 0.093 0.000 0.794 143 D N -0.207 120.328 120.400 0.225 0.000 2.340 143 D HA 0.078 4.718 4.640 -0.000 0.000 0.220 143 D C 1.448 177.950 176.300 0.337 0.000 1.039 143 D CA 0.328 54.492 54.000 0.273 0.000 0.866 143 D CB 0.053 40.947 40.800 0.156 0.000 0.913 143 D HN 0.154 nan 8.370 nan 0.000 0.523 144 G N 0.314 109.286 108.800 0.287 0.000 2.588 144 G HA2 0.290 4.250 3.960 -0.000 0.000 0.278 144 G HA3 0.290 4.250 3.960 -0.000 0.000 0.278 144 G C 0.078 175.158 174.900 0.298 0.000 1.307 144 G CA -0.572 44.697 45.100 0.282 0.000 1.016 144 G HN 0.036 nan 8.290 nan 0.000 0.503 145 M N -0.215 119.533 119.600 0.246 0.000 2.243 145 M HA 0.308 4.788 4.480 -0.000 0.000 0.341 145 M C -0.771 175.595 176.300 0.110 0.000 1.130 145 M CA -0.112 55.227 55.300 0.066 0.000 1.162 145 M CB 0.887 33.657 32.600 0.283 0.000 1.497 145 M HN 0.083 nan 8.290 nan 0.000 0.456 146 V N 5.025 124.983 119.914 0.073 0.000 2.313 146 V HA 0.448 4.568 4.120 -0.000 0.000 0.278 146 V C 0.250 176.403 176.094 0.098 0.000 1.017 146 V CA -0.822 61.554 62.300 0.127 0.000 0.823 146 V CB 0.628 32.510 31.823 0.097 0.000 1.010 146 V HN 0.974 nan 8.190 nan 0.000 0.443 147 A N 5.901 128.722 122.820 0.003 0.000 2.371 147 A HA 0.706 5.026 4.320 -0.000 0.000 0.257 147 A C -0.666 176.807 177.584 -0.184 0.000 1.089 147 A CA -0.235 51.597 52.037 -0.341 0.000 0.794 147 A CB 0.325 18.912 19.000 -0.688 0.000 1.029 147 A HN 0.611 nan 8.150 nan 0.000 0.488 148 L N 1.889 122.900 121.223 -0.354 0.000 2.296 148 L HA 0.459 4.799 4.340 -0.000 0.000 0.286 148 L C -0.336 176.362 176.870 -0.287 0.000 1.023 148 L CA -0.327 54.328 54.840 -0.309 0.000 0.812 148 L CB 1.138 42.894 42.059 -0.504 0.000 1.223 148 L HN 0.680 nan 8.230 nan 0.000 0.421 149 L N 3.911 125.014 121.223 -0.201 0.000 2.289 149 L HA 0.664 5.004 4.340 -0.000 0.000 0.285 149 L C -0.679 175.972 176.870 -0.366 0.000 1.049 149 L CA 0.453 55.114 54.840 -0.298 0.000 0.804 149 L CB 1.192 43.169 42.059 -0.136 0.000 1.195 149 L HN 0.607 nan 8.230 nan 0.000 0.428 150 D N 2.357 122.331 120.400 -0.710 0.000 2.579 150 D HA 0.435 5.074 4.640 -0.000 0.000 0.257 150 D C -1.793 173.900 176.300 -1.013 0.000 1.176 150 D CA -0.134 53.405 54.000 -0.768 0.000 0.914 150 D CB 1.345 41.652 40.800 -0.822 0.000 1.431 150 D HN 0.351 nan 8.370 nan 0.000 0.454 151 Y N 0.447 120.512 120.300 -0.391 0.000 2.446 151 Y HA 0.468 5.018 4.550 -0.000 0.000 0.345 151 Y C 1.068 177.020 175.900 0.087 0.000 0.984 151 Y CA -0.962 57.056 58.100 -0.138 0.000 1.058 151 Y CB 1.481 39.879 38.460 -0.105 0.000 1.220 151 Y HN 0.017 nan 8.280 nan 0.000 0.455 152 R N 0.950 121.654 120.500 0.341 0.000 2.919 152 R HA 0.018 4.358 4.340 -0.000 0.000 0.284 152 R C 1.070 177.465 176.300 0.159 0.000 1.104 152 R CA -0.153 56.112 56.100 0.275 0.000 1.207 152 R CB 0.391 30.793 30.300 0.170 0.000 1.162 152 R HN 0.787 nan 8.270 nan 0.000 0.561 153 E N 1.369 121.626 120.200 0.095 0.000 2.171 153 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 153 E C 1.267 177.893 176.600 0.045 0.000 0.997 153 E CA 1.966 58.400 56.400 0.056 0.000 0.810 153 E CB -0.306 29.412 29.700 0.030 0.000 0.738 153 E HN 0.580 nan 8.360 nan 0.000 0.467 154 D N -0.675 119.757 120.400 0.052 0.000 2.310 154 D HA -0.037 4.603 4.640 -0.000 0.000 0.212 154 D C 1.424 177.742 176.300 0.031 0.000 0.965 154 D CA 1.074 55.096 54.000 0.038 0.000 0.879 154 D CB -0.427 40.398 40.800 0.041 0.000 0.921 154 D HN 0.227 nan 8.370 nan 0.000 0.510 155 G N -0.383 108.451 108.800 0.056 0.000 2.155 155 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 155 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 155 G C 0.963 175.844 174.900 -0.031 0.000 0.983 155 G CA 1.124 46.231 45.100 0.012 0.000 0.676 155 G HN 0.973 nan 8.290 nan 0.000 0.528 156 V N -4.186 115.774 119.914 0.076 0.000 3.473 156 V HA 0.443 4.563 4.120 -0.000 0.000 0.253 156 V C 0.963 177.209 176.094 0.254 0.000 1.340 156 V CA 1.231 63.578 62.300 0.078 0.000 1.103 156 V CB 0.339 32.182 31.823 0.035 0.000 0.881 156 V HN 0.333 nan 8.190 nan 0.000 0.451 157 T N 5.342 120.054 114.554 0.263 0.000 2.780 157 T HA 0.524 4.874 4.350 -0.000 0.000 0.294 157 T C -2.665 172.114 174.700 0.131 0.000 0.949 157 T CA -0.869 61.349 62.100 0.197 0.000 1.074 157 T CB 1.442 70.388 68.868 0.129 0.000 0.910 157 T HN 0.448 nan 8.240 nan 0.000 0.501 158 P HA 0.406 nan 4.420 nan 0.000 0.292 158 P C -1.560 175.613 177.300 -0.212 0.000 1.283 158 P CA -0.651 62.157 63.100 -0.487 0.000 0.835 158 P CB 0.625 32.056 31.700 -0.448 0.000 1.017 159 Y N 0.056 120.141 120.300 -0.358 0.000 2.534 159 Y HA 0.742 5.292 4.550 -0.000 0.000 0.345 159 Y C -1.089 174.647 175.900 -0.273 0.000 1.031 159 Y CA -1.519 56.428 58.100 -0.254 0.000 1.022 159 Y CB 1.486 39.843 38.460 -0.172 0.000 1.292 159 Y HN 0.143 nan 8.280 nan 0.000 0.459 160 M N 4.360 123.895 119.600 -0.109 0.000 2.456 160 M HA 0.584 5.064 4.480 -0.000 0.000 0.324 160 M C -1.316 174.867 176.300 -0.195 0.000 1.124 160 M CA -0.677 54.464 55.300 -0.266 0.000 0.959 160 M CB 2.530 34.933 32.600 -0.328 0.000 1.692 160 M HN 0.665 nan 8.290 nan 0.000 0.444 161 I N 2.439 122.778 120.570 -0.385 0.000 2.378 161 I HA 0.503 4.673 4.170 -0.000 0.000 0.291 161 I C -1.262 174.539 176.117 -0.527 0.000 0.992 161 I CA -0.393 60.738 61.300 -0.282 0.000 1.154 161 I CB 1.063 38.941 38.000 -0.203 0.000 1.315 161 I HN 0.484 nan 8.210 nan 0.000 0.448 162 F N 4.535 124.387 119.950 -0.164 0.000 2.577 162 F HA 0.512 5.039 4.527 0.000 0.000 0.318 162 F C -0.293 175.460 175.800 -0.079 0.000 1.065 162 F CA -0.766 57.204 58.000 -0.049 0.000 0.929 162 F CB 1.286 40.358 39.000 0.120 0.000 1.237 162 F HN 0.135 nan 8.300 nan 0.000 0.468 163 F N 1.903 122.073 119.950 0.368 0.000 2.472 163 F HA 0.242 4.769 4.527 -0.000 0.000 0.364 163 F C 1.567 177.552 175.800 0.308 0.000 1.090 163 F CA -0.242 57.966 58.000 0.346 0.000 1.188 163 F CB 0.997 40.270 39.000 0.454 0.000 1.105 163 F HN 0.543 nan 8.300 nan 0.000 0.536 164 K N 1.716 122.353 120.400 0.395 0.000 2.147 164 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 164 K C 1.102 177.840 176.600 0.229 0.000 1.049 164 K CA 1.498 57.954 56.287 0.283 0.000 0.936 164 K CB 0.066 32.696 32.500 0.217 0.000 0.722 164 K HN 0.630 nan 8.250 nan 0.000 0.446 165 D N -0.622 119.907 120.400 0.216 0.000 2.312 165 D HA -0.069 4.571 4.640 -0.000 0.000 0.211 165 D C 1.452 177.717 176.300 -0.059 0.000 0.964 165 D CA 0.866 54.873 54.000 0.010 0.000 0.877 165 D CB 0.191 40.887 40.800 -0.173 0.000 0.924 165 D HN 0.410 nan 8.370 nan 0.000 0.515 166 G N -0.003 108.868 108.800 0.118 0.000 2.985 166 G HA2 0.201 4.161 3.960 -0.000 0.000 0.209 166 G HA3 0.201 4.161 3.960 -0.000 0.000 0.209 166 G C 0.566 175.567 174.900 0.169 0.000 1.165 166 G CA -0.096 45.095 45.100 0.151 0.000 0.776 166 G HN 0.122 nan 8.290 nan 0.000 0.541 167 L N 0.873 122.189 121.223 0.154 0.000 2.334 167 L HA 0.495 4.835 4.340 -0.000 0.000 0.276 167 L C -0.352 176.555 176.870 0.060 0.000 1.014 167 L CA -0.988 53.927 54.840 0.125 0.000 0.815 167 L CB 2.119 44.287 42.059 0.182 0.000 1.268 167 L HN 0.254 nan 8.230 nan 0.000 0.428 168 E N 3.070 123.278 120.200 0.013 0.000 2.212 168 E HA 0.596 4.946 4.350 -0.000 0.000 0.268 168 E C -1.216 175.313 176.600 -0.119 0.000 0.902 168 E CA -0.860 55.521 56.400 -0.032 0.000 0.779 168 E CB 2.193 31.886 29.700 -0.013 0.000 1.172 168 E HN 0.437 nan 8.360 nan 0.000 0.409 169 M N 2.017 121.509 119.600 -0.180 0.000 2.314 169 M HA 0.303 4.783 4.480 -0.000 0.000 0.342 169 M C -0.259 175.901 176.300 -0.234 0.000 1.171 169 M CA -0.244 54.850 55.300 -0.344 0.000 1.098 169 M CB 1.387 33.754 32.600 -0.389 0.000 1.559 169 M HN 0.673 nan 8.290 nan 0.000 0.459 170 E N 1.691 121.734 120.200 -0.263 0.000 2.314 170 E HA 0.365 4.715 4.350 -0.000 0.000 0.272 170 E C -1.524 174.983 176.600 -0.156 0.000 0.884 170 E CA -0.741 55.561 56.400 -0.163 0.000 0.753 170 E CB 2.081 31.707 29.700 -0.123 0.000 1.213 170 E HN 0.375 nan 8.360 nan 0.000 0.432 171 K N 3.168 123.505 120.400 -0.106 0.000 2.345 171 K HA 0.468 4.788 4.320 -0.000 0.000 0.255 171 K C -1.637 174.930 176.600 -0.055 0.000 0.934 171 K CA -0.629 55.609 56.287 -0.081 0.000 0.801 171 K CB 1.261 33.720 32.500 -0.070 0.000 1.137 171 K HN 0.617 nan 8.250 nan 0.000 0.424 172 C N 5.136 124.411 119.300 -0.041 0.000 2.379 172 C HA 0.691 5.151 4.460 -0.000 0.000 0.323 172 C C -0.447 174.534 174.990 -0.016 0.000 1.262 172 C CA -0.902 58.099 59.018 -0.029 0.000 1.581 172 C CB -0.049 27.677 27.740 -0.023 0.000 2.221 172 C HN 0.690 nan 8.230 nan 0.000 0.497 173 L N 1.503 122.720 121.223 -0.010 0.000 2.424 173 L HA 0.447 4.786 4.340 -0.000 0.000 0.258 173 L C 0.060 176.935 176.870 0.007 0.000 0.995 173 L CA -0.575 54.268 54.840 0.004 0.000 0.821 173 L CB 1.215 43.283 42.059 0.014 0.000 1.383 173 L HN 0.612 nan 8.230 nan 0.000 0.410 174 E N 0.892 121.092 120.200 -0.001 0.000 2.653 174 E HA -0.107 4.243 4.350 -0.000 0.000 0.264 174 E C -1.127 175.436 176.600 -0.062 0.000 0.949 174 E CA 0.983 57.352 56.400 -0.052 0.000 0.953 174 E CB 0.265 29.955 29.700 -0.015 0.000 0.925 174 E HN 0.379 nan 8.360 nan 0.000 0.475 175 H N 1.770 120.640 119.070 -0.334 0.000 2.806 175 H HA 0.373 4.929 4.556 0.000 0.000 0.367 175 H C -1.310 173.713 175.328 -0.509 0.000 1.136 175 H CA -0.478 55.402 56.048 -0.279 0.000 1.178 175 H CB 0.970 30.653 29.762 -0.132 0.000 1.718 175 H HN 0.493 nan 8.280 nan 0.000 0.540 176 H N 0.000 118.707 119.070 -0.604 0.000 2.539 176 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 176 H CA 0.000 55.822 56.048 -0.376 0.000 1.023 176 H CB 0.000 29.646 29.762 -0.193 0.000 1.292 176 H HN 0.000 nan 8.280 nan 0.000 0.496