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 4std_1_B DATA FIRST_RESID 9 DATA SEQUENCE GEITFSDYLG LMTCVYEWAD SYDSKDWDRL RKVIAPTLRI DYRSFLDKLW DATA SEQUENCE EAMPAEEFVG MVSSKQVLGD PTLRTQHFIG GTRWEKVSED EVIGYHQLRV DATA SEQUENCE PHQRYKDTTM KEVTMKGHAH SANLHWYKKI DGVWKFAGLK PDIRWGEFDF DATA SEQUENCE DRIFEDGRET FGDK 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.934 174.900 0.056 0.000 0.946 9 G CA 0.000 45.131 45.100 0.052 0.000 0.502 10 E N -0.373 119.856 120.200 0.047 0.000 2.227 10 E HA 0.544 4.894 4.350 0.000 0.000 0.268 10 E C 0.209 176.833 176.600 0.040 0.000 0.990 10 E CA -0.699 55.726 56.400 0.041 0.000 0.856 10 E CB 2.316 32.032 29.700 0.026 0.000 1.159 10 E HN 0.638 nan 8.360 nan 0.000 0.401 11 I N -1.511 119.068 120.570 0.015 0.000 2.886 11 I HA 0.299 4.469 4.170 0.000 0.000 0.299 11 I C 0.517 176.637 176.117 0.006 0.000 1.044 11 I CA -0.734 60.563 61.300 -0.005 0.000 1.310 11 I CB 0.815 38.740 38.000 -0.125 0.000 1.441 11 I HN 0.423 nan 8.210 nan 0.000 0.578 12 T N 0.404 114.980 114.554 0.036 0.000 2.902 12 T HA 0.267 4.617 4.350 0.000 0.000 0.280 12 T C 0.557 175.313 174.700 0.093 0.000 0.992 12 T CA -0.435 61.712 62.100 0.077 0.000 1.015 12 T CB 1.224 70.151 68.868 0.100 0.000 1.044 12 T HN 0.643 nan 8.240 nan 0.000 0.520 13 F N 1.102 121.060 119.950 0.013 0.000 2.202 13 F HA -0.041 4.486 4.527 0.000 0.000 0.301 13 F C 2.686 178.521 175.800 0.058 0.000 1.082 13 F CA 1.823 59.853 58.000 0.050 0.000 1.313 13 F CB -0.663 38.363 39.000 0.044 0.000 1.024 13 F HN 0.654 nan 8.300 nan 0.000 0.495 14 S N -0.313 115.397 115.700 0.018 0.000 2.383 14 S HA -0.170 4.300 4.470 0.000 0.000 0.227 14 S C 1.824 176.378 174.600 -0.077 0.000 1.026 14 S CA 1.568 59.735 58.200 -0.055 0.000 0.981 14 S CB -0.469 62.766 63.200 0.058 0.000 0.818 14 S HN 0.443 nan 8.310 nan 0.000 0.472 15 D N -0.117 120.272 120.400 -0.018 0.000 2.097 15 D HA -0.080 4.560 4.640 0.000 0.000 0.197 15 D C 1.616 177.652 176.300 -0.440 0.000 0.984 15 D CA 1.067 55.045 54.000 -0.036 0.000 0.826 15 D CB -0.623 40.174 40.800 -0.005 0.000 0.973 15 D HN 0.502 nan 8.370 nan 0.000 0.460 16 Y N 1.767 121.718 120.300 -0.582 0.000 2.151 16 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 16 Y C 2.200 177.718 175.900 -0.637 0.000 1.166 16 Y CA 1.238 58.901 58.100 -0.728 0.000 1.163 16 Y CB -0.607 37.529 38.460 -0.541 0.000 0.974 16 Y HN -0.064 nan 8.280 nan 0.000 0.511 17 L N -0.986 119.816 121.223 -0.702 0.000 2.093 17 L HA -0.148 4.193 4.340 0.000 0.000 0.208 17 L C 2.674 179.297 176.870 -0.412 0.000 1.085 17 L CA 1.281 55.743 54.840 -0.628 0.000 0.755 17 L CB -1.120 40.623 42.059 -0.527 0.000 0.904 17 L HN 0.368 nan 8.230 nan 0.000 0.435 18 G N -0.319 108.306 108.800 -0.291 0.000 2.421 18 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 18 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 18 G C 1.628 176.401 174.900 -0.212 0.000 1.143 18 G CA 0.264 45.305 45.100 -0.097 0.000 0.784 18 G HN 0.202 nan 8.290 nan 0.000 0.541 19 L N -0.248 120.632 121.223 -0.571 0.000 2.072 19 L HA 0.070 4.410 4.340 0.000 0.000 0.205 19 L C 3.057 179.644 176.870 -0.473 0.000 1.079 19 L CA 0.706 55.076 54.840 -0.784 0.000 0.752 19 L CB -0.278 40.884 42.059 -1.495 0.000 0.906 19 L HN 0.189 nan 8.230 nan 0.000 0.436 20 M N -0.941 118.377 119.600 -0.469 0.000 2.117 20 M HA -0.183 4.297 4.480 0.000 0.000 0.262 20 M C 2.308 178.556 176.300 -0.088 0.000 1.065 20 M CA 1.849 57.007 55.300 -0.237 0.000 1.114 20 M CB -0.707 31.646 32.600 -0.412 0.000 1.361 20 M HN 0.222 nan 8.290 nan 0.000 0.408 21 T N 0.017 114.494 114.554 -0.128 0.000 2.684 21 T HA -0.222 4.128 4.350 0.000 0.000 0.267 21 T C 1.913 176.671 174.700 0.097 0.000 1.036 21 T CA 1.559 63.651 62.100 -0.013 0.000 1.148 21 T CB -0.624 68.218 68.868 -0.043 0.000 0.863 21 T HN 0.534 nan 8.240 nan 0.000 0.436 22 C N 0.750 120.097 119.300 0.077 0.000 2.413 22 C HA -0.025 4.435 4.460 0.000 0.000 0.277 22 C C 2.813 177.963 174.990 0.266 0.000 1.228 22 C CA 0.965 60.099 59.018 0.193 0.000 1.731 22 C CB -1.239 26.628 27.740 0.213 0.000 2.042 22 C HN 0.405 nan 8.230 nan 0.000 0.468 23 V N -0.372 119.687 119.914 0.242 0.000 2.548 23 V HA -0.124 3.996 4.120 0.000 0.000 0.249 23 V C 1.986 178.212 176.094 0.221 0.000 1.055 23 V CA 2.258 64.734 62.300 0.292 0.000 1.065 23 V CB -0.899 31.020 31.823 0.160 0.000 0.681 23 V HN 0.753 nan 8.190 nan 0.000 0.462 24 Y N 0.939 121.271 120.300 0.053 0.000 2.200 24 Y HA -0.141 4.409 4.550 0.000 0.000 0.290 24 Y C 2.520 178.415 175.900 -0.007 0.000 1.137 24 Y CA 2.201 60.299 58.100 -0.004 0.000 1.163 24 Y CB -0.036 38.398 38.460 -0.044 0.000 0.988 24 Y HN 0.279 nan 8.280 nan 0.000 0.518 25 E N -0.510 119.743 120.200 0.090 0.000 2.106 25 E HA -0.238 4.112 4.350 0.000 0.000 0.192 25 E C 1.863 178.411 176.600 -0.087 0.000 0.984 25 E CA 1.277 57.683 56.400 0.010 0.000 0.806 25 E CB -0.889 28.883 29.700 0.120 0.000 0.750 25 E HN 0.755 nan 8.360 nan 0.000 0.458 26 W N 1.846 123.019 121.300 -0.212 0.000 2.354 26 W HA -0.199 4.461 4.660 0.000 0.000 0.315 26 W C 2.344 178.517 176.519 -0.576 0.000 1.206 26 W CA 2.559 59.667 57.345 -0.395 0.000 1.290 26 W CB -0.554 28.564 29.460 -0.569 0.000 1.152 26 W HN 0.018 nan 8.180 nan 0.000 0.489 27 A N -0.068 122.303 122.820 -0.749 0.000 1.877 27 A HA -0.229 4.091 4.320 0.000 0.000 0.216 27 A C 1.742 178.873 177.584 -0.755 0.000 1.186 27 A CA 2.245 53.662 52.037 -1.032 0.000 0.620 27 A CB -1.310 17.427 19.000 -0.440 0.000 0.822 27 A HN 0.399 nan 8.150 nan 0.000 0.443 28 D N -0.874 119.154 120.400 -0.621 0.000 2.224 28 D HA -0.047 4.593 4.640 0.000 0.000 0.205 28 D C 2.117 178.190 176.300 -0.378 0.000 0.965 28 D CA 1.254 54.958 54.000 -0.492 0.000 0.852 28 D CB 0.059 40.503 40.800 -0.593 0.000 0.947 28 D HN 0.340 nan 8.370 nan 0.000 0.494 29 S N -0.642 114.837 115.700 -0.367 0.000 2.370 29 S HA -0.171 4.299 4.470 0.000 0.000 0.226 29 S C 1.552 175.978 174.600 -0.291 0.000 1.033 29 S CA 0.719 58.751 58.200 -0.281 0.000 1.011 29 S CB -0.366 62.750 63.200 -0.139 0.000 0.852 29 S HN 0.358 nan 8.310 nan 0.000 0.457 30 Y N 2.211 122.202 120.300 -0.515 0.000 2.145 30 Y HA -0.095 4.455 4.550 0.000 0.000 0.286 30 Y C 2.353 178.029 175.900 -0.372 0.000 1.145 30 Y CA 0.350 58.182 58.100 -0.447 0.000 1.148 30 Y CB -0.996 36.928 38.460 -0.893 0.000 0.981 30 Y HN 0.235 nan 8.280 nan 0.000 0.507 31 D N -0.835 119.443 120.400 -0.204 0.000 2.178 31 D HA -0.113 4.527 4.640 0.000 0.000 0.201 31 D C 2.032 178.239 176.300 -0.155 0.000 0.980 31 D CA 1.684 55.605 54.000 -0.132 0.000 0.842 31 D CB -0.321 40.404 40.800 -0.124 0.000 0.948 31 D HN 0.409 nan 8.370 nan 0.000 0.472 32 S N -0.404 115.154 115.700 -0.235 0.000 2.535 32 S HA 0.084 4.554 4.470 0.000 0.000 0.214 32 S C 0.722 175.098 174.600 -0.374 0.000 0.980 32 S CA -0.294 57.758 58.200 -0.246 0.000 0.907 32 S CB 0.184 63.249 63.200 -0.225 0.000 0.790 32 S HN 0.116 nan 8.310 nan 0.000 0.510 33 K N 0.995 121.063 120.400 -0.553 0.000 3.071 33 K HA -0.155 4.165 4.320 0.000 0.000 0.265 33 K C -0.998 174.711 176.600 -1.484 0.000 1.060 33 K CA 0.851 56.518 56.287 -1.033 0.000 0.767 33 K CB -1.671 30.570 32.500 -0.432 0.000 1.241 33 K HN 0.439 nan 8.250 nan 0.000 0.486 34 D N -0.047 119.690 120.400 -1.104 0.000 2.479 34 D HA 0.142 4.782 4.640 0.000 0.000 0.218 34 D C 0.686 176.622 176.300 -0.607 0.000 1.131 34 D CA -0.456 53.107 54.000 -0.728 0.000 0.916 34 D CB 0.036 40.614 40.800 -0.369 0.000 1.022 34 D HN 0.218 nan 8.370 nan 0.000 0.515 35 W N 1.855 123.125 121.300 -0.050 0.000 2.388 35 W HA -0.065 4.595 4.660 0.000 0.000 0.294 35 W C 1.770 178.280 176.519 -0.015 0.000 1.212 35 W CA -0.271 57.045 57.345 -0.049 0.000 1.271 35 W CB 0.219 29.639 29.460 -0.066 0.000 1.126 35 W HN 0.280 nan 8.180 nan 0.000 0.535 36 D N 0.164 120.634 120.400 0.117 0.000 2.178 36 D HA -0.139 4.501 4.640 0.000 0.000 0.202 36 D C 2.028 178.372 176.300 0.072 0.000 0.974 36 D CA 1.079 55.133 54.000 0.090 0.000 0.841 36 D CB -0.315 40.513 40.800 0.047 0.000 0.953 36 D HN 0.219 nan 8.370 nan 0.000 0.478 37 R N 0.325 120.841 120.500 0.026 0.000 2.092 37 R HA -0.110 4.230 4.340 0.000 0.000 0.231 37 R C 2.270 178.618 176.300 0.080 0.000 1.119 37 R CA 0.589 56.703 56.100 0.022 0.000 0.970 37 R CB -0.218 30.053 30.300 -0.048 0.000 0.864 37 R HN 0.061 nan 8.270 nan 0.000 0.440 38 L N 1.236 122.535 121.223 0.126 0.000 2.027 38 L HA -0.101 4.239 4.340 0.000 0.000 0.206 38 L C 2.031 179.047 176.870 0.245 0.000 1.074 38 L CA 1.736 56.707 54.840 0.219 0.000 0.745 38 L CB -0.390 41.878 42.059 0.347 0.000 0.898 38 L HN 0.069 nan 8.230 nan 0.000 0.433 39 R N -0.366 120.262 120.500 0.212 0.000 2.159 39 R HA -0.147 4.193 4.340 0.000 0.000 0.237 39 R C 2.004 178.407 176.300 0.172 0.000 1.131 39 R CA 1.412 57.627 56.100 0.192 0.000 0.982 39 R CB -0.268 30.121 30.300 0.148 0.000 0.868 39 R HN 0.426 nan 8.270 nan 0.000 0.453 40 K N 0.340 120.830 120.400 0.149 0.000 2.432 40 K HA -0.023 4.297 4.320 0.000 0.000 0.196 40 K C 1.737 178.432 176.600 0.158 0.000 1.038 40 K CA 1.052 57.417 56.287 0.129 0.000 0.986 40 K CB 0.478 33.036 32.500 0.097 0.000 0.782 40 K HN 0.195 nan 8.250 nan 0.000 0.485 41 V N -1.176 118.863 119.914 0.208 0.000 3.645 41 V HA 0.218 4.338 4.120 0.000 0.000 0.275 41 V C 0.737 177.041 176.094 0.349 0.000 1.356 41 V CA -0.470 61.985 62.300 0.259 0.000 1.051 41 V CB -0.480 31.500 31.823 0.260 0.000 0.828 41 V HN 0.125 nan 8.190 nan 0.000 0.441 42 I N 0.062 120.848 120.570 0.360 0.000 2.577 42 I HA 0.860 5.030 4.170 0.000 0.000 0.300 42 I C 0.608 176.878 176.117 0.254 0.000 0.990 42 I CA -0.469 61.077 61.300 0.410 0.000 1.283 42 I CB 1.301 39.609 38.000 0.514 0.000 1.411 42 I HN 0.096 nan 8.210 nan 0.000 0.515 43 A N 5.284 128.215 122.820 0.184 0.000 2.327 43 A HA 0.439 4.759 4.320 0.000 0.000 0.255 43 A C -1.659 175.971 177.584 0.077 0.000 1.099 43 A CA -1.115 50.980 52.037 0.096 0.000 0.801 43 A CB -0.560 18.459 19.000 0.030 0.000 1.062 43 A HN 0.753 nan 8.150 nan 0.000 0.496 44 P HA 0.022 nan 4.420 nan 0.000 0.219 44 P C 0.198 177.509 177.300 0.018 0.000 1.150 44 P CA 1.328 64.451 63.100 0.039 0.000 0.814 44 P CB 0.214 31.927 31.700 0.022 0.000 0.787 45 T N 0.247 114.790 114.554 -0.017 0.000 2.881 45 T HA 0.529 4.880 4.350 0.000 0.000 0.291 45 T C -0.756 173.874 174.700 -0.116 0.000 0.990 45 T CA -0.441 61.627 62.100 -0.053 0.000 0.976 45 T CB 0.822 69.658 68.868 -0.053 0.000 0.970 45 T HN -0.306 nan 8.240 nan 0.000 0.438 46 L N 2.085 123.208 121.223 -0.168 0.000 2.333 46 L HA 0.644 4.984 4.340 0.000 0.000 0.269 46 L C 0.357 177.051 176.870 -0.293 0.000 1.010 46 L CA -0.929 53.738 54.840 -0.289 0.000 0.818 46 L CB 1.381 43.170 42.059 -0.449 0.000 1.306 46 L HN 0.402 nan 8.230 nan 0.000 0.430 47 R N 2.433 122.722 120.500 -0.353 0.000 2.233 47 R HA 0.446 4.786 4.340 0.000 0.000 0.334 47 R C -1.191 174.976 176.300 -0.221 0.000 1.037 47 R CA -0.553 55.343 56.100 -0.340 0.000 0.920 47 R CB 0.357 30.270 30.300 -0.646 0.000 1.137 47 R HN 0.465 nan 8.270 nan 0.000 0.492 48 I N 4.300 124.774 120.570 -0.160 0.000 2.282 48 I HA 0.103 4.273 4.170 0.000 0.000 0.290 48 I C -0.057 176.049 176.117 -0.018 0.000 1.090 48 I CA -0.410 60.766 61.300 -0.206 0.000 1.231 48 I CB 0.705 38.431 38.000 -0.456 0.000 1.434 48 I HN 0.504 nan 8.210 nan 0.000 0.487 49 D N 6.401 126.860 120.400 0.098 0.000 2.499 49 D HA 0.107 4.747 4.640 0.000 0.000 0.225 49 D C 0.039 176.550 176.300 0.352 0.000 1.124 49 D CA -0.319 53.806 54.000 0.208 0.000 0.938 49 D CB 0.345 41.336 40.800 0.319 0.000 1.014 49 D HN 0.212 nan 8.370 nan 0.000 0.517 50 Y N 1.769 122.172 120.300 0.171 0.000 2.645 50 Y HA 0.219 4.769 4.550 0.000 0.000 0.307 50 Y C 1.828 177.602 175.900 -0.210 0.000 1.151 50 Y CA -0.377 57.667 58.100 -0.094 0.000 1.291 50 Y CB -0.205 38.097 38.460 -0.264 0.000 1.135 50 Y HN 0.277 nan 8.280 nan 0.000 0.523 51 R N -1.069 119.497 120.500 0.111 0.000 2.293 51 R HA -0.128 4.212 4.340 0.000 0.000 0.219 51 R C 2.310 178.664 176.300 0.090 0.000 1.091 51 R CA 1.103 57.238 56.100 0.057 0.000 1.004 51 R CB 0.033 30.372 30.300 0.066 0.000 0.865 51 R HN 0.132 nan 8.270 nan 0.000 0.469 52 S N 0.134 115.933 115.700 0.164 0.000 2.406 52 S HA -0.065 4.405 4.470 0.000 0.000 0.224 52 S C 1.293 176.087 174.600 0.323 0.000 1.030 52 S CA 0.726 59.084 58.200 0.263 0.000 0.958 52 S CB 0.140 63.564 63.200 0.373 0.000 0.811 52 S HN 0.449 nan 8.310 nan 0.000 0.489 53 F N -1.332 118.733 119.950 0.192 0.000 2.831 53 F HA 0.552 5.079 4.527 0.000 0.000 0.334 53 F C 1.048 176.939 175.800 0.153 0.000 1.071 53 F CA -0.365 57.740 58.000 0.174 0.000 1.172 53 F CB 0.153 39.277 39.000 0.207 0.000 1.054 53 F HN 0.047 nan 8.300 nan 0.000 0.572 54 L N 0.277 121.258 121.223 -0.403 0.000 2.781 54 L HA 0.247 4.587 4.340 0.000 0.000 0.245 54 L C 0.072 176.899 176.870 -0.071 0.000 1.118 54 L CA 0.114 54.850 54.840 -0.174 0.000 0.918 54 L CB 0.017 41.977 42.059 -0.165 0.000 1.246 54 L HN -0.030 nan 8.230 nan 0.000 0.526 55 D N 1.465 121.825 120.400 -0.067 0.000 2.911 55 D HA -0.181 4.459 4.640 0.000 0.000 0.227 55 D C 0.150 176.388 176.300 -0.103 0.000 1.164 55 D CA 1.161 55.134 54.000 -0.044 0.000 0.782 55 D CB -0.675 40.115 40.800 -0.018 0.000 1.094 55 D HN 0.371 nan 8.370 nan 0.000 0.425 56 K N -0.459 119.851 120.400 -0.151 0.000 2.395 56 K HA 0.734 5.054 4.320 0.000 0.000 0.247 56 K C -0.634 175.766 176.600 -0.333 0.000 0.973 56 K CA -1.019 55.056 56.287 -0.354 0.000 0.828 56 K CB 2.623 34.764 32.500 -0.598 0.000 1.272 56 K HN -0.007 nan 8.250 nan 0.000 0.439 57 L N 0.699 121.626 121.223 -0.493 0.000 2.493 57 L HA 0.500 4.840 4.340 0.000 0.000 0.265 57 L C -2.090 174.571 176.870 -0.348 0.000 0.954 57 L CA -0.246 54.444 54.840 -0.250 0.000 0.844 57 L CB 1.440 43.424 42.059 -0.124 0.000 1.302 57 L HN 0.630 nan 8.230 nan 0.000 0.405 58 W N 5.383 126.595 121.300 -0.145 0.000 2.361 58 W HA 0.384 5.044 4.660 0.000 0.000 0.314 58 W C 0.607 177.024 176.519 -0.169 0.000 1.041 58 W CA -0.440 56.822 57.345 -0.137 0.000 1.241 58 W CB 2.006 31.380 29.460 -0.144 0.000 1.279 58 W HN 0.773 nan 8.180 nan 0.000 0.436 59 E N 2.593 122.805 120.200 0.020 0.000 2.106 59 E HA -0.035 4.315 4.350 0.000 0.000 0.192 59 E C 0.897 177.441 176.600 -0.094 0.000 0.984 59 E CA 0.839 57.194 56.400 -0.075 0.000 0.806 59 E CB 0.357 30.008 29.700 -0.082 0.000 0.750 59 E HN 0.310 nan 8.360 nan 0.000 0.458 60 A N 0.998 123.799 122.820 -0.032 0.000 3.422 60 A HA 0.255 4.575 4.320 0.000 0.000 0.271 60 A C -0.525 177.048 177.584 -0.019 0.000 1.104 60 A CA -0.447 51.556 52.037 -0.057 0.000 0.899 60 A CB 0.059 19.024 19.000 -0.058 0.000 1.309 60 A HN 0.106 nan 8.150 nan 0.000 0.580 61 M N 3.373 122.955 119.600 -0.029 0.000 2.188 61 M HA 0.310 4.790 4.480 0.000 0.000 0.354 61 M C -2.260 174.019 176.300 -0.036 0.000 1.342 61 M CA -1.646 53.634 55.300 -0.033 0.000 1.117 61 M CB 0.973 33.489 32.600 -0.141 0.000 1.670 61 M HN 0.280 nan 8.290 nan 0.000 0.466 62 P HA 0.061 nan 4.420 nan 0.000 0.271 62 P C -0.155 177.180 177.300 0.059 0.000 1.216 62 P CA 0.149 63.261 63.100 0.019 0.000 0.776 62 P CB 0.653 32.366 31.700 0.023 0.000 0.881 63 A N 3.484 126.355 122.820 0.086 0.000 1.909 63 A HA -0.291 4.029 4.320 0.000 0.000 0.221 63 A C 2.212 179.896 177.584 0.167 0.000 1.223 63 A CA 2.504 54.644 52.037 0.172 0.000 0.658 63 A CB -1.499 17.592 19.000 0.152 0.000 0.831 63 A HN 0.570 nan 8.150 nan 0.000 0.462 64 E N -0.404 119.849 120.200 0.088 0.000 2.110 64 E HA -0.146 4.204 4.350 0.000 0.000 0.193 64 E C 2.032 178.633 176.600 0.001 0.000 0.988 64 E CA 1.363 57.787 56.400 0.040 0.000 0.804 64 E CB -0.176 29.542 29.700 0.030 0.000 0.745 64 E HN 0.593 nan 8.360 nan 0.000 0.458 65 E N -0.410 119.800 120.200 0.018 0.000 2.077 65 E HA -0.175 4.175 4.350 0.000 0.000 0.193 65 E C 1.934 178.502 176.600 -0.055 0.000 0.989 65 E CA 0.818 57.209 56.400 -0.015 0.000 0.800 65 E CB -0.485 29.210 29.700 -0.007 0.000 0.746 65 E HN 0.337 nan 8.360 nan 0.000 0.452 66 F N 1.588 121.442 119.950 -0.159 0.000 2.102 66 F HA -0.194 4.333 4.527 0.000 0.000 0.298 66 F C 2.201 177.888 175.800 -0.189 0.000 1.105 66 F CA 1.002 58.889 58.000 -0.189 0.000 1.239 66 F CB -0.479 38.472 39.000 -0.081 0.000 0.991 66 F HN -0.215 nan 8.300 nan 0.000 0.474 67 V N 0.536 120.238 119.914 -0.353 0.000 2.407 67 V HA -0.200 3.920 4.120 0.000 0.000 0.248 67 V C 2.775 178.532 176.094 -0.562 0.000 1.055 67 V CA 1.823 63.827 62.300 -0.494 0.000 1.049 67 V CB -1.679 30.041 31.823 -0.173 0.000 0.662 67 V HN 0.548 nan 8.190 nan 0.000 0.455 68 G N -0.873 107.717 108.800 -0.349 0.000 2.422 68 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 68 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 68 G C 1.619 176.310 174.900 -0.349 0.000 1.146 68 G CA 1.129 46.054 45.100 -0.291 0.000 0.769 68 G HN 0.449 nan 8.290 nan 0.000 0.547 69 M N 0.345 119.684 119.600 -0.436 0.000 2.077 69 M HA -0.058 4.422 4.480 0.000 0.000 0.261 69 M C 2.560 178.394 176.300 -0.777 0.000 1.070 69 M CA 1.473 56.368 55.300 -0.675 0.000 1.125 69 M CB -0.120 32.036 32.600 -0.739 0.000 1.339 69 M HN 0.078 nan 8.290 nan 0.000 0.409 70 V N 0.494 119.902 119.914 -0.843 0.000 2.407 70 V HA -0.224 3.896 4.120 0.000 0.000 0.248 70 V C 2.398 177.910 176.094 -0.970 0.000 1.055 70 V CA 2.050 63.799 62.300 -0.918 0.000 1.049 70 V CB -1.253 29.862 31.823 -1.180 0.000 0.662 70 V HN 0.764 nan 8.190 nan 0.000 0.455 71 S N -0.767 114.208 115.700 -1.208 0.000 2.603 71 S HA 0.053 4.523 4.470 0.000 0.000 0.220 71 S C 0.975 175.282 174.600 -0.489 0.000 0.967 71 S CA 0.043 57.487 58.200 -1.259 0.000 0.920 71 S CB -0.400 61.738 63.200 -1.771 0.000 0.773 71 S HN 0.477 nan 8.310 nan 0.000 0.529 72 S N 2.079 117.584 115.700 -0.325 0.000 2.573 72 S HA 0.187 4.657 4.470 0.000 0.000 0.277 72 S C 0.990 175.597 174.600 0.012 0.000 1.346 72 S CA -0.513 57.655 58.200 -0.054 0.000 1.034 72 S CB 0.708 64.019 63.200 0.184 0.000 0.879 72 S HN 0.441 nan 8.310 nan 0.000 0.528 73 K N 1.003 121.439 120.400 0.060 0.000 2.362 73 K HA -0.073 4.247 4.320 0.000 0.000 0.200 73 K C 1.721 178.393 176.600 0.121 0.000 1.046 73 K CA 0.730 57.066 56.287 0.082 0.000 0.952 73 K CB -0.000 32.539 32.500 0.065 0.000 0.753 73 K HN 0.524 nan 8.250 nan 0.000 0.466 74 Q N 0.102 120.001 119.800 0.165 0.000 2.245 74 Q HA -0.031 4.309 4.340 0.000 0.000 0.201 74 Q C 1.855 178.021 176.000 0.278 0.000 0.955 74 Q CA 0.869 56.806 55.803 0.223 0.000 0.870 74 Q CB 0.277 29.185 28.738 0.283 0.000 0.945 74 Q HN 0.142 nan 8.270 nan 0.000 0.461 75 V N -0.211 119.812 119.914 0.182 0.000 3.793 75 V HA 0.029 4.149 4.120 0.000 0.000 0.191 75 V C 1.867 178.101 176.094 0.233 0.000 1.187 75 V CA 0.135 62.495 62.300 0.099 0.000 1.444 75 V CB -0.433 31.245 31.823 -0.241 0.000 1.591 75 V HN 0.093 nan 8.190 nan 0.000 0.465 76 L N 0.444 121.700 121.223 0.056 0.000 2.590 76 L HA 0.280 4.620 4.340 0.000 0.000 0.227 76 L C 2.302 179.296 176.870 0.207 0.000 1.099 76 L CA 0.882 55.819 54.840 0.162 0.000 0.872 76 L CB -0.475 41.655 42.059 0.117 0.000 1.088 76 L HN 0.641 nan 8.230 nan 0.000 0.479 77 G N -0.582 108.284 108.800 0.110 0.000 2.535 77 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 77 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 77 G C 0.485 175.476 174.900 0.153 0.000 1.122 77 G CA 0.091 45.287 45.100 0.161 0.000 0.769 77 G HN 0.210 nan 8.290 nan 0.000 0.549 78 D N 0.479 120.964 120.400 0.142 0.000 2.358 78 D HA 0.187 4.827 4.640 0.000 0.000 0.258 78 D C -1.412 174.960 176.300 0.119 0.000 1.223 78 D CA -2.173 51.900 54.000 0.121 0.000 0.886 78 D CB 1.637 42.510 40.800 0.122 0.000 1.120 78 D HN 0.012 nan 8.370 nan 0.000 0.482 79 P HA -0.064 nan 4.420 nan 0.000 0.225 79 P C 0.906 178.252 177.300 0.078 0.000 1.148 79 P CA 1.071 64.213 63.100 0.071 0.000 0.779 79 P CB 0.189 31.917 31.700 0.046 0.000 0.780 80 T N -4.199 110.416 114.554 0.103 0.000 3.144 80 T HA 0.198 4.548 4.350 0.000 0.000 0.249 80 T C 0.260 175.088 174.700 0.214 0.000 1.089 80 T CA -0.245 61.948 62.100 0.154 0.000 0.989 80 T CB -0.555 68.389 68.868 0.127 0.000 0.992 80 T HN -0.116 nan 8.240 nan 0.000 0.540 81 L N 2.329 123.653 121.223 0.168 0.000 2.319 81 L HA 0.646 4.986 4.340 0.000 0.000 0.281 81 L C -0.959 176.011 176.870 0.168 0.000 1.005 81 L CA -0.782 54.150 54.840 0.153 0.000 0.828 81 L CB 1.185 43.329 42.059 0.141 0.000 1.227 81 L HN -0.087 nan 8.230 nan 0.000 0.415 82 R N 2.952 123.558 120.500 0.176 0.000 2.407 82 R HA 0.771 5.111 4.340 0.000 0.000 0.303 82 R C -0.223 176.111 176.300 0.057 0.000 0.981 82 R CA -0.371 55.811 56.100 0.137 0.000 0.905 82 R CB 1.479 31.907 30.300 0.214 0.000 1.099 82 R HN 0.818 nan 8.270 nan 0.000 0.459 83 T N -1.681 112.888 114.554 0.024 0.000 2.812 83 T HA 0.495 4.845 4.350 0.000 0.000 0.294 83 T C -0.863 173.811 174.700 -0.044 0.000 1.159 83 T CA -0.889 61.169 62.100 -0.069 0.000 1.008 83 T CB 2.406 71.300 68.868 0.044 0.000 1.289 83 T HN 0.414 nan 8.240 nan 0.000 0.514 84 Q N 0.682 120.425 119.800 -0.095 0.000 2.709 84 Q HA 0.230 4.570 4.340 0.000 0.000 0.232 84 Q C -1.698 174.298 176.000 -0.006 0.000 0.856 84 Q CA -0.503 55.285 55.803 -0.026 0.000 0.788 84 Q CB 0.599 29.267 28.738 -0.117 0.000 1.386 84 Q HN 0.866 nan 8.270 nan 0.000 0.453 85 H N 3.141 122.143 119.070 -0.114 0.000 3.045 85 H HA 0.168 4.724 4.556 0.000 0.000 0.254 85 H C -0.969 174.357 175.328 -0.003 0.000 1.747 85 H CA -0.098 55.894 56.048 -0.094 0.000 1.444 85 H CB -0.435 29.168 29.762 -0.266 0.000 1.778 85 H HN 0.361 nan 8.280 nan 0.000 0.544 86 F N 2.593 122.502 119.950 -0.068 0.000 2.494 86 F HA 0.162 4.689 4.527 0.000 0.000 0.369 86 F C 0.177 175.968 175.800 -0.015 0.000 1.098 86 F CA -0.867 57.100 58.000 -0.054 0.000 1.154 86 F CB -0.115 38.833 39.000 -0.087 0.000 1.103 86 F HN 0.308 nan 8.300 nan 0.000 0.549 87 I N 5.823 126.214 120.570 -0.298 0.000 2.441 87 I HA 0.320 4.490 4.170 0.000 0.000 0.287 87 I C 0.927 176.856 176.117 -0.313 0.000 1.049 87 I CA 0.134 61.299 61.300 -0.225 0.000 1.381 87 I CB 0.497 38.377 38.000 -0.201 0.000 1.409 87 I HN 0.681 nan 8.210 nan 0.000 0.523 88 G N 3.714 112.432 108.800 -0.136 0.000 3.194 88 G HA2 0.530 4.490 3.960 0.000 0.000 0.160 88 G HA3 0.530 4.490 3.960 0.000 0.000 0.160 88 G C 0.156 175.031 174.900 -0.041 0.000 1.267 88 G CA -0.562 44.486 45.100 -0.086 0.000 0.962 88 G HN 0.759 nan 8.290 nan 0.000 0.612 89 G N -0.655 108.141 108.800 -0.007 0.000 2.391 89 G HA2 0.420 4.380 3.960 0.000 0.000 0.234 89 G HA3 0.420 4.380 3.960 0.000 0.000 0.234 89 G C -0.276 174.612 174.900 -0.020 0.000 1.284 89 G CA 0.601 45.698 45.100 -0.004 0.000 0.873 89 G HN 0.537 nan 8.290 nan 0.000 0.549 90 T N 1.203 115.736 114.554 -0.035 0.000 2.906 90 T HA 0.699 5.049 4.350 0.000 0.000 0.295 90 T C -0.195 174.380 174.700 -0.209 0.000 1.075 90 T CA -0.677 61.342 62.100 -0.136 0.000 1.005 90 T CB 2.156 70.961 68.868 -0.106 0.000 1.136 90 T HN 0.669 nan 8.240 nan 0.000 0.498 91 R N 0.437 120.706 120.500 -0.384 0.000 2.651 91 R HA 0.535 4.875 4.340 0.000 0.000 0.278 91 R C -2.080 174.003 176.300 -0.361 0.000 1.010 91 R CA -0.730 55.221 56.100 -0.248 0.000 0.896 91 R CB 1.620 31.827 30.300 -0.155 0.000 1.211 91 R HN 0.663 nan 8.270 nan 0.000 0.456 92 W N 1.856 123.177 121.300 0.035 0.000 2.736 92 W HA 0.461 5.121 4.660 0.000 0.000 0.335 92 W C -0.504 176.040 176.519 0.042 0.000 1.059 92 W CA -0.536 56.828 57.345 0.032 0.000 1.226 92 W CB 2.152 31.599 29.460 -0.021 0.000 1.416 92 W HN 0.365 nan 8.180 nan 0.000 0.505 93 E N 1.889 122.290 120.200 0.336 0.000 2.265 93 E HA 0.152 4.502 4.350 0.000 0.000 0.262 93 E C -1.050 175.671 176.600 0.203 0.000 0.889 93 E CA -1.112 55.425 56.400 0.228 0.000 0.789 93 E CB 1.883 31.722 29.700 0.232 0.000 1.221 93 E HN 0.242 nan 8.360 nan 0.000 0.414 94 K N 3.175 123.667 120.400 0.154 0.000 2.316 94 K HA 0.165 4.485 4.320 0.000 0.000 0.289 94 K C 0.314 177.003 176.600 0.150 0.000 1.070 94 K CA -0.146 56.230 56.287 0.147 0.000 0.928 94 K CB 0.686 33.257 32.500 0.118 0.000 1.039 94 K HN 0.278 nan 8.250 nan 0.000 0.480 95 V N 2.650 122.669 119.914 0.175 0.000 2.284 95 V HA -0.074 4.046 4.120 0.000 0.000 0.236 95 V C 0.906 177.079 176.094 0.131 0.000 1.044 95 V CA 1.482 63.875 62.300 0.155 0.000 1.019 95 V CB 0.098 32.028 31.823 0.178 0.000 0.657 95 V HN 0.967 nan 8.190 nan 0.000 0.465 96 S N -1.045 114.742 115.700 0.145 0.000 2.837 96 S HA 0.395 4.865 4.470 0.000 0.000 0.314 96 S C 0.536 175.218 174.600 0.136 0.000 1.098 96 S CA -0.181 58.088 58.200 0.115 0.000 0.903 96 S CB 1.548 64.800 63.200 0.087 0.000 1.310 96 S HN 0.176 nan 8.310 nan 0.000 0.581 97 E N 0.951 121.210 120.200 0.099 0.000 2.511 97 E HA 0.032 4.382 4.350 0.000 0.000 0.196 97 E C 0.479 177.131 176.600 0.086 0.000 1.066 97 E CA 1.177 57.635 56.400 0.096 0.000 0.871 97 E CB -0.118 29.614 29.700 0.053 0.000 0.863 97 E HN 0.670 nan 8.360 nan 0.000 0.520 98 D N -1.438 119.016 120.400 0.091 0.000 2.538 98 D HA 0.038 4.678 4.640 0.000 0.000 0.241 98 D C -0.394 175.996 176.300 0.149 0.000 1.297 98 D CA -0.112 53.890 54.000 0.004 0.000 0.804 98 D CB 0.083 40.845 40.800 -0.064 0.000 1.122 98 D HN 0.047 nan 8.370 nan 0.000 0.519 99 E N 0.236 120.613 120.200 0.295 0.000 2.272 99 E HA 0.627 4.977 4.350 0.000 0.000 0.269 99 E C -1.316 175.531 176.600 0.411 0.000 0.877 99 E CA -1.016 55.601 56.400 0.362 0.000 0.755 99 E CB 3.349 33.179 29.700 0.217 0.000 1.192 99 E HN -0.125 nan 8.360 nan 0.000 0.422 100 V N 3.466 123.644 119.914 0.439 0.000 2.932 100 V HA 0.437 4.557 4.120 0.000 0.000 0.307 100 V C -0.875 175.446 176.094 0.378 0.000 1.147 100 V CA -0.623 61.865 62.300 0.313 0.000 0.951 100 V CB 2.120 33.958 31.823 0.025 0.000 1.031 100 V HN 0.580 nan 8.190 nan 0.000 0.426 101 I N 2.715 123.456 120.570 0.285 0.000 2.493 101 I HA 0.768 4.938 4.170 0.000 0.000 0.298 101 I C 0.518 176.701 176.117 0.110 0.000 0.998 101 I CA -0.412 60.934 61.300 0.077 0.000 1.137 101 I CB 2.085 40.038 38.000 -0.079 0.000 1.310 101 I HN 0.730 nan 8.210 nan 0.000 0.445 102 G N 4.507 113.187 108.800 -0.199 0.000 2.566 102 G HA2 0.605 4.565 3.960 0.000 0.000 0.311 102 G HA3 0.605 4.565 3.960 0.000 0.000 0.311 102 G C -1.757 172.414 174.900 -1.214 0.000 1.322 102 G CA -0.281 44.409 45.100 -0.682 0.000 0.969 102 G HN 0.354 nan 8.290 nan 0.000 0.490 103 Y N 2.426 122.140 120.300 -0.977 0.000 2.342 103 Y HA 0.404 4.954 4.550 0.000 0.000 0.338 103 Y C 0.308 175.731 175.900 -0.795 0.000 0.965 103 Y CA -0.675 56.978 58.100 -0.745 0.000 1.159 103 Y CB 1.234 39.449 38.460 -0.409 0.000 1.157 103 Y HN 0.406 nan 8.280 nan 0.000 0.486 104 H N 2.631 121.517 119.070 -0.307 0.000 2.529 104 H HA 0.296 4.852 4.556 0.000 0.000 0.348 104 H C -0.694 174.553 175.328 -0.135 0.000 1.079 104 H CA -0.993 54.892 56.048 -0.273 0.000 1.198 104 H CB 1.461 30.990 29.762 -0.388 0.000 1.521 104 H HN 0.655 nan 8.280 nan 0.000 0.514 105 Q N 2.098 121.918 119.800 0.033 0.000 2.304 105 Q HA 0.329 4.669 4.340 0.000 0.000 0.260 105 Q C -0.566 175.458 176.000 0.041 0.000 0.965 105 Q CA -0.265 55.559 55.803 0.036 0.000 0.898 105 Q CB 1.190 29.948 28.738 0.033 0.000 1.196 105 Q HN 0.315 nan 8.270 nan 0.000 0.402 106 L N 2.133 123.381 121.223 0.042 0.000 2.354 106 L HA 0.544 4.884 4.340 0.000 0.000 0.264 106 L C -0.671 176.176 176.870 -0.038 0.000 1.008 106 L CA -0.453 54.408 54.840 0.035 0.000 0.819 106 L CB 1.991 44.100 42.059 0.084 0.000 1.339 106 L HN 0.451 nan 8.230 nan 0.000 0.420 107 R N 2.533 122.998 120.500 -0.059 0.000 2.631 107 R HA 0.481 4.821 4.340 0.000 0.000 0.289 107 R C -2.178 173.985 176.300 -0.228 0.000 1.303 107 R CA -0.329 55.642 56.100 -0.215 0.000 0.989 107 R CB 1.488 31.721 30.300 -0.112 0.000 1.208 107 R HN 0.393 nan 8.270 nan 0.000 0.461 108 V N 6.823 126.526 119.914 -0.353 0.000 2.275 108 V HA 0.352 4.472 4.120 0.000 0.000 0.272 108 V C -1.975 173.864 176.094 -0.423 0.000 1.028 108 V CA -1.601 60.442 62.300 -0.428 0.000 0.810 108 V CB 1.206 32.704 31.823 -0.541 0.000 1.043 108 V HN 0.555 nan 8.190 nan 0.000 0.453 109 P HA 0.385 nan 4.420 nan 0.000 0.279 109 P C -0.967 176.160 177.300 -0.288 0.000 1.239 109 P CA -0.138 62.737 63.100 -0.375 0.000 0.789 109 P CB 1.060 32.276 31.700 -0.807 0.000 0.933 110 H N 0.172 119.328 119.070 0.142 0.000 2.637 110 H HA 0.563 5.119 4.556 0.000 0.000 0.363 110 H C -0.302 175.025 175.328 -0.003 0.000 1.131 110 H CA -0.438 55.629 56.048 0.032 0.000 1.183 110 H CB 2.135 31.887 29.762 -0.017 0.000 1.637 110 H HN 0.345 nan 8.280 nan 0.000 0.531 111 Q N 2.209 122.020 119.800 0.017 0.000 2.275 111 Q HA 0.331 4.671 4.340 0.000 0.000 0.258 111 Q C -1.341 174.499 176.000 -0.267 0.000 0.960 111 Q CA -0.748 54.952 55.803 -0.172 0.000 0.801 111 Q CB 1.825 30.420 28.738 -0.238 0.000 1.302 111 Q HN 0.612 nan 8.270 nan 0.000 0.433 112 R N 2.645 122.966 120.500 -0.299 0.000 2.474 112 R HA 0.511 4.851 4.340 0.000 0.000 0.295 112 R C -1.304 174.787 176.300 -0.348 0.000 0.980 112 R CA -0.132 55.845 56.100 -0.206 0.000 0.934 112 R CB 0.905 31.139 30.300 -0.110 0.000 1.101 112 R HN 0.537 nan 8.270 nan 0.000 0.469 113 Y N 1.075 121.363 120.300 -0.020 0.000 2.602 113 Y HA 0.239 4.789 4.550 0.000 0.000 0.330 113 Y C 1.264 177.155 175.900 -0.016 0.000 1.114 113 Y CA -0.732 57.356 58.100 -0.021 0.000 1.182 113 Y CB 1.269 39.718 38.460 -0.018 0.000 1.305 113 Y HN 0.511 nan 8.280 nan 0.000 0.502 114 K N -0.134 120.361 120.400 0.159 0.000 2.076 114 K HA -0.068 4.252 4.320 0.000 0.000 0.204 114 K C -0.540 176.104 176.600 0.073 0.000 1.051 114 K CA 1.573 57.909 56.287 0.081 0.000 0.949 114 K CB 0.040 32.574 32.500 0.056 0.000 0.726 114 K HN 0.857 nan 8.250 nan 0.000 0.443 115 D N -2.314 118.133 120.400 0.078 0.000 2.714 115 D HA -0.016 4.624 4.640 0.000 0.000 0.278 115 D C 0.537 176.844 176.300 0.012 0.000 1.102 115 D CA -0.383 53.639 54.000 0.037 0.000 1.108 115 D CB 0.726 41.535 40.800 0.014 0.000 1.444 115 D HN 0.007 nan 8.370 nan 0.000 0.568 116 T N -4.102 110.442 114.554 -0.017 0.000 3.118 116 T HA -0.057 4.293 4.350 0.000 0.000 0.260 116 T C 1.507 176.141 174.700 -0.110 0.000 1.139 116 T CA 1.368 63.434 62.100 -0.055 0.000 1.085 116 T CB -0.980 67.867 68.868 -0.035 0.000 0.934 116 T HN 0.566 nan 8.240 nan 0.000 0.518 117 T N -0.141 114.357 114.554 -0.094 0.000 3.072 117 T HA 0.112 4.462 4.350 0.000 0.000 0.266 117 T C 1.332 175.920 174.700 -0.186 0.000 1.127 117 T CA 0.467 62.502 62.100 -0.108 0.000 1.107 117 T CB -0.920 67.911 68.868 -0.061 0.000 0.910 117 T HN 0.471 nan 8.240 nan 0.000 0.513 118 M N -0.300 119.124 119.600 -0.293 0.000 2.682 118 M HA -0.224 4.256 4.480 0.000 0.000 0.196 118 M C 0.883 177.055 176.300 -0.214 0.000 0.542 118 M CA 0.864 55.794 55.300 -0.617 0.000 0.593 118 M CB -1.357 30.692 32.600 -0.919 0.000 2.183 118 M HN 0.341 nan 8.290 nan 0.000 0.663 119 K N 0.437 120.808 120.400 -0.047 0.000 2.361 119 K HA 0.096 4.416 4.320 0.000 0.000 0.196 119 K C 0.617 177.270 176.600 0.088 0.000 1.039 119 K CA 0.660 56.957 56.287 0.018 0.000 1.001 119 K CB 0.344 32.844 32.500 0.000 0.000 0.795 119 K HN 0.465 nan 8.250 nan 0.000 0.495 120 E N 0.979 121.273 120.200 0.156 0.000 2.260 120 E HA 0.171 4.521 4.350 0.000 0.000 0.266 120 E C -1.497 175.206 176.600 0.171 0.000 0.887 120 E CA -0.468 56.014 56.400 0.135 0.000 0.777 120 E CB 1.801 31.543 29.700 0.070 0.000 1.205 120 E HN -0.223 nan 8.360 nan 0.000 0.414 121 V N 4.337 124.276 119.914 0.041 0.000 2.432 121 V HA 0.107 4.227 4.120 0.000 0.000 0.271 121 V C 1.256 177.270 176.094 -0.135 0.000 1.046 121 V CA 0.608 62.803 62.300 -0.176 0.000 0.945 121 V CB 1.079 32.765 31.823 -0.229 0.000 0.992 121 V HN 0.957 nan 8.190 nan 0.000 0.471 122 T N 1.505 115.966 114.554 -0.154 0.000 3.000 122 T HA 0.375 4.725 4.350 0.000 0.000 0.248 122 T C 0.282 174.908 174.700 -0.124 0.000 1.034 122 T CA 0.083 62.123 62.100 -0.102 0.000 1.060 122 T CB 0.360 69.193 68.868 -0.058 0.000 0.983 122 T HN 0.434 nan 8.240 nan 0.000 0.482 123 M N 0.404 119.897 119.600 -0.177 0.000 2.471 123 M HA 0.515 4.995 4.480 0.000 0.000 0.284 123 M C -2.282 173.887 176.300 -0.218 0.000 1.203 123 M CA -0.582 54.616 55.300 -0.169 0.000 0.915 123 M CB 2.333 34.853 32.600 -0.133 0.000 1.734 123 M HN -0.054 nan 8.290 nan 0.000 0.485 124 K N 1.373 121.638 120.400 -0.224 0.000 2.435 124 K HA 0.920 5.240 4.320 0.000 0.000 0.251 124 K C -0.973 175.542 176.600 -0.143 0.000 0.954 124 K CA -1.161 54.964 56.287 -0.269 0.000 0.820 124 K CB 2.551 34.660 32.500 -0.652 0.000 1.292 124 K HN 0.818 nan 8.250 nan 0.000 0.436 125 G N 1.875 110.632 108.800 -0.072 0.000 2.020 125 G HA2 0.203 4.163 3.960 0.000 0.000 0.304 125 G HA3 0.203 4.163 3.960 0.000 0.000 0.304 125 G C -1.797 173.275 174.900 0.286 0.000 1.500 125 G CA -0.654 44.494 45.100 0.081 0.000 1.120 125 G HN 0.659 nan 8.290 nan 0.000 0.555 126 H N 1.426 120.604 119.070 0.180 0.000 2.623 126 H HA 0.631 5.187 4.556 0.000 0.000 0.299 126 H C 0.593 175.654 175.328 -0.444 0.000 1.052 126 H CA -0.462 55.529 56.048 -0.096 0.000 1.231 126 H CB 1.901 31.598 29.762 -0.109 0.000 1.389 126 H HN 0.726 nan 8.280 nan 0.000 0.469 127 A N 2.980 125.472 122.820 -0.548 0.000 2.340 127 A HA 0.302 4.622 4.320 0.000 0.000 0.268 127 A C -0.688 176.394 177.584 -0.837 0.000 1.100 127 A CA -0.507 51.012 52.037 -0.864 0.000 0.803 127 A CB 0.079 18.322 19.000 -1.261 0.000 1.043 127 A HN 0.801 nan 8.150 nan 0.000 0.488 128 H N 0.569 119.289 119.070 -0.584 0.000 2.800 128 H HA 0.549 5.105 4.556 0.000 0.000 0.322 128 H C -0.076 175.090 175.328 -0.269 0.000 0.979 128 H CA 0.159 55.916 56.048 -0.485 0.000 1.277 128 H CB 1.560 30.802 29.762 -0.867 0.000 1.484 128 H HN 0.766 nan 8.280 nan 0.000 0.512 129 S N 1.625 117.290 115.700 -0.058 0.000 2.697 129 S HA 0.888 5.358 4.470 0.000 0.000 0.289 129 S C -0.696 173.938 174.600 0.057 0.000 1.149 129 S CA -0.984 57.227 58.200 0.020 0.000 0.850 129 S CB 2.088 65.297 63.200 0.016 0.000 1.151 129 S HN 0.646 nan 8.310 nan 0.000 0.491 130 A N 1.444 124.312 122.820 0.080 0.000 2.431 130 A HA 0.533 4.853 4.320 0.000 0.000 0.318 130 A C -0.371 177.247 177.584 0.057 0.000 1.330 130 A CA -0.769 51.309 52.037 0.068 0.000 0.804 130 A CB -0.336 18.714 19.000 0.083 0.000 1.135 130 A HN 0.778 nan 8.150 nan 0.000 0.483 131 N N 1.758 120.474 118.700 0.027 0.000 2.472 131 N HA 0.366 5.106 4.740 0.000 0.000 0.277 131 N C -1.041 174.336 175.510 -0.222 0.000 1.081 131 N CA -0.215 52.844 53.050 0.015 0.000 0.973 131 N CB 1.728 40.306 38.487 0.152 0.000 1.105 131 N HN 0.660 nan 8.380 nan 0.000 0.470 132 L N 3.613 124.663 121.223 -0.288 0.000 2.287 132 L HA 0.361 4.701 4.340 0.000 0.000 0.287 132 L C -0.770 175.686 176.870 -0.691 0.000 1.022 132 L CA -0.587 53.813 54.840 -0.733 0.000 0.814 132 L CB 0.591 42.170 42.059 -0.800 0.000 1.217 132 L HN 0.565 nan 8.230 nan 0.000 0.420 133 H N 4.383 122.869 119.070 -0.973 0.000 2.524 133 H HA 0.363 4.919 4.556 0.000 0.000 0.353 133 H C -1.317 173.374 175.328 -1.062 0.000 1.136 133 H CA -0.887 54.615 56.048 -0.910 0.000 1.193 133 H CB 1.701 31.135 29.762 -0.547 0.000 1.558 133 H HN 0.512 nan 8.280 nan 0.000 0.515 134 W N 2.682 123.569 121.300 -0.689 0.000 2.529 134 W HA 0.254 4.914 4.660 0.000 0.000 0.321 134 W C -1.200 174.927 176.519 -0.654 0.000 1.047 134 W CA -0.646 56.400 57.345 -0.498 0.000 1.216 134 W CB 1.067 30.317 29.460 -0.351 0.000 1.357 134 W HN 0.544 nan 8.180 nan 0.000 0.489 135 Y N 1.756 122.209 120.300 0.255 0.000 2.425 135 Y HA 0.361 4.911 4.550 0.000 0.000 0.344 135 Y C 0.314 176.466 175.900 0.419 0.000 0.969 135 Y CA -1.121 57.167 58.100 0.314 0.000 1.052 135 Y CB 1.709 40.376 38.460 0.345 0.000 1.215 135 Y HN 0.010 nan 8.280 nan 0.000 0.451 136 K N 2.355 123.043 120.400 0.480 0.000 2.323 136 K HA 0.273 4.593 4.320 0.000 0.000 0.259 136 K C -0.837 175.790 176.600 0.044 0.000 0.947 136 K CA -0.922 55.518 56.287 0.256 0.000 0.819 136 K CB 2.323 34.883 32.500 0.100 0.000 1.109 136 K HN 0.604 nan 8.250 nan 0.000 0.429 137 K N 4.641 124.810 120.400 -0.385 0.000 2.219 137 K HA 0.242 4.562 4.320 0.000 0.000 0.280 137 K C -0.567 175.802 176.600 -0.384 0.000 1.104 137 K CA -0.145 55.624 56.287 -0.864 0.000 0.925 137 K CB -0.005 31.681 32.500 -1.356 0.000 1.261 137 K HN 0.512 nan 8.250 nan 0.000 0.445 138 I N 4.735 125.157 120.570 -0.246 0.000 2.359 138 I HA 0.091 4.261 4.170 0.000 0.000 0.284 138 I C -0.527 175.515 176.117 -0.125 0.000 1.018 138 I CA -0.594 60.627 61.300 -0.132 0.000 1.173 138 I CB 1.300 39.269 38.000 -0.051 0.000 1.326 138 I HN 0.714 nan 8.210 nan 0.000 0.462 139 D N 5.541 125.870 120.400 -0.119 0.000 2.746 139 D HA -0.169 4.471 4.640 0.000 0.000 0.241 139 D C 1.124 177.356 176.300 -0.113 0.000 1.140 139 D CA 1.339 55.284 54.000 -0.092 0.000 0.707 139 D CB -0.949 39.818 40.800 -0.054 0.000 1.034 139 D HN 1.122 nan 8.370 nan 0.000 0.423 140 G N -1.753 106.947 108.800 -0.167 0.000 2.175 140 G HA2 -0.302 3.658 3.960 0.000 0.000 0.265 140 G HA3 -0.302 3.658 3.960 0.000 0.000 0.265 140 G C 0.359 175.140 174.900 -0.198 0.000 0.979 140 G CA 0.603 45.598 45.100 -0.175 0.000 0.663 140 G HN 0.723 nan 8.290 nan 0.000 0.533 141 V N -0.670 119.113 119.914 -0.219 0.000 2.540 141 V HA 0.605 4.725 4.120 0.000 0.000 0.302 141 V C -0.049 175.932 176.094 -0.188 0.000 1.035 141 V CA -1.152 61.065 62.300 -0.139 0.000 0.873 141 V CB 1.505 33.311 31.823 -0.029 0.000 0.992 141 V HN 0.294 nan 8.190 nan 0.000 0.428 142 W N 3.944 125.254 121.300 0.018 0.000 2.388 142 W HA 0.553 5.214 4.660 0.000 0.000 0.308 142 W C 0.290 176.883 176.519 0.124 0.000 1.263 142 W CA -0.120 57.252 57.345 0.046 0.000 1.286 142 W CB 0.802 30.238 29.460 -0.040 0.000 1.294 142 W HN 0.331 nan 8.180 nan 0.000 0.493 143 K N 2.856 123.502 120.400 0.410 0.000 2.208 143 K HA 0.395 4.715 4.320 0.000 0.000 0.247 143 K C -1.080 175.826 176.600 0.510 0.000 0.953 143 K CA -1.074 55.442 56.287 0.382 0.000 0.837 143 K CB 0.823 33.459 32.500 0.226 0.000 1.131 143 K HN 0.238 nan 8.250 nan 0.000 0.431 144 F N 2.095 122.242 119.950 0.328 0.000 2.466 144 F HA 0.315 4.842 4.527 0.000 0.000 0.363 144 F C 0.498 176.324 175.800 0.043 0.000 1.109 144 F CA -0.288 57.836 58.000 0.207 0.000 1.161 144 F CB 0.433 39.541 39.000 0.181 0.000 1.117 144 F HN 0.605 nan 8.300 nan 0.000 0.539 145 A N 4.658 127.170 122.820 -0.513 0.000 2.423 145 A HA 0.646 4.966 4.320 0.000 0.000 0.246 145 A C 0.755 177.951 177.584 -0.647 0.000 1.278 145 A CA 0.368 52.148 52.037 -0.428 0.000 0.903 145 A CB -0.973 17.925 19.000 -0.171 0.000 0.997 145 A HN 1.479 nan 8.150 nan 0.000 0.510 146 G N -0.809 107.196 108.800 -1.326 0.000 2.357 146 G HA2 0.389 4.349 3.960 0.000 0.000 0.643 146 G HA3 0.389 4.349 3.960 0.000 0.000 0.643 146 G C -0.983 173.510 174.900 -0.679 0.000 1.358 146 G CA -0.411 44.168 45.100 -0.869 0.000 0.986 146 G HN 1.314 nan 8.290 nan 0.000 0.620 147 L N -2.477 118.609 121.223 -0.227 0.000 2.415 147 L HA 1.002 5.342 4.340 0.000 0.000 0.256 147 L C -0.555 176.360 176.870 0.075 0.000 1.010 147 L CA -1.249 53.449 54.840 -0.236 0.000 0.826 147 L CB 2.574 44.486 42.059 -0.246 0.000 1.405 147 L HN 0.696 nan 8.230 nan 0.000 0.410 148 K N 2.144 122.477 120.400 -0.112 0.000 2.687 148 K HA 0.502 4.822 4.320 0.000 0.000 0.197 148 K C -2.672 174.016 176.600 0.146 0.000 1.049 148 K CA -1.554 54.784 56.287 0.084 0.000 1.030 148 K CB 1.294 33.764 32.500 -0.050 0.000 1.261 148 K HN 0.407 nan 8.250 nan 0.000 0.565 149 P HA 0.049 nan 4.420 nan 0.000 0.275 149 P C -1.147 176.339 177.300 0.310 0.000 1.276 149 P CA -0.250 63.044 63.100 0.324 0.000 0.782 149 P CB 0.727 32.687 31.700 0.433 0.000 0.851 150 D N 4.413 124.938 120.400 0.209 0.000 2.479 150 D HA 0.140 4.780 4.640 0.000 0.000 0.218 150 D C -0.183 176.223 176.300 0.177 0.000 1.131 150 D CA -0.364 53.755 54.000 0.200 0.000 0.916 150 D CB -0.171 40.720 40.800 0.151 0.000 1.022 150 D HN 0.229 nan 8.370 nan 0.000 0.515 151 I N 4.618 125.313 120.570 0.209 0.000 2.311 151 I HA 0.095 4.265 4.170 0.000 0.000 0.297 151 I C 1.535 177.755 176.117 0.173 0.000 1.131 151 I CA -0.496 60.879 61.300 0.126 0.000 1.289 151 I CB 0.597 38.662 38.000 0.108 0.000 1.446 151 I HN 0.149 nan 8.210 nan 0.000 0.524 152 R N 6.571 127.170 120.500 0.165 0.000 2.070 152 R HA -0.029 4.311 4.340 0.000 0.000 0.232 152 R C 0.075 176.602 176.300 0.378 0.000 1.138 152 R CA 1.682 57.940 56.100 0.263 0.000 0.936 152 R CB 0.041 30.539 30.300 0.329 0.000 0.839 152 R HN 0.796 nan 8.270 nan 0.000 0.429 153 W N -2.951 118.405 121.300 0.093 0.000 2.988 153 W HA 0.688 5.348 4.660 0.000 0.000 0.355 153 W C -0.838 175.788 176.519 0.178 0.000 1.233 153 W CA -0.991 56.411 57.345 0.094 0.000 1.176 153 W CB 0.404 29.865 29.460 0.002 0.000 1.477 153 W HN 0.117 nan 8.180 nan 0.000 0.582 154 G N 0.493 109.531 108.800 0.397 0.000 2.659 154 G HA2 0.470 4.430 3.960 0.000 0.000 0.296 154 G HA3 0.470 4.430 3.960 0.000 0.000 0.296 154 G C -1.992 173.082 174.900 0.289 0.000 1.369 154 G CA -0.756 44.461 45.100 0.194 0.000 0.937 154 G HN 0.569 nan 8.290 nan 0.000 0.485 155 E N 0.405 120.695 120.200 0.151 0.000 2.248 155 E HA 0.637 4.987 4.350 0.000 0.000 0.272 155 E C 0.069 176.645 176.600 -0.039 0.000 1.008 155 E CA -0.415 56.008 56.400 0.040 0.000 0.856 155 E CB 0.830 30.524 29.700 -0.009 0.000 1.120 155 E HN 0.373 nan 8.360 nan 0.000 0.397 156 F N 0.763 120.699 119.950 -0.024 0.000 2.184 156 F HA -0.358 4.169 4.527 0.000 0.000 0.318 156 F C 0.323 176.110 175.800 -0.022 0.000 0.994 156 F CA 1.469 59.419 58.000 -0.082 0.000 0.913 156 F CB -0.749 38.103 39.000 -0.247 0.000 4.133 156 F HN 0.601 nan 8.300 nan 0.000 0.138 157 D N 0.596 121.104 120.400 0.180 0.000 2.683 157 D HA 0.208 4.848 4.640 0.000 0.000 0.309 157 D C 0.819 177.150 176.300 0.053 0.000 1.238 157 D CA -0.181 53.872 54.000 0.089 0.000 0.936 157 D CB -0.131 40.689 40.800 0.032 0.000 1.001 157 D HN 0.297 nan 8.370 nan 0.000 0.505 158 F N 2.279 122.212 119.950 -0.028 0.000 2.154 158 F HA -0.227 4.300 4.527 0.000 0.000 0.301 158 F C 1.542 177.278 175.800 -0.107 0.000 1.087 158 F CA 1.586 59.529 58.000 -0.094 0.000 1.274 158 F CB 0.197 39.169 39.000 -0.047 0.000 1.009 158 F HN -0.012 nan 8.300 nan 0.000 0.485 159 D N 0.376 120.609 120.400 -0.279 0.000 2.104 159 D HA -0.191 4.449 4.640 0.000 0.000 0.194 159 D C 2.347 178.490 176.300 -0.262 0.000 0.994 159 D CA 1.473 55.292 54.000 -0.300 0.000 0.830 159 D CB -0.462 40.296 40.800 -0.069 0.000 0.959 159 D HN 0.401 nan 8.370 nan 0.000 0.452 160 R N 0.301 120.692 120.500 -0.181 0.000 2.152 160 R HA -0.068 4.272 4.340 0.000 0.000 0.232 160 R C 2.318 178.485 176.300 -0.221 0.000 1.117 160 R CA 0.310 56.323 56.100 -0.145 0.000 0.981 160 R CB -0.099 30.143 30.300 -0.095 0.000 0.870 160 R HN 0.216 nan 8.270 nan 0.000 0.451 161 I N 0.403 120.745 120.570 -0.379 0.000 2.118 161 I HA -0.272 3.898 4.170 0.000 0.000 0.241 161 I C 1.373 177.134 176.117 -0.594 0.000 1.070 161 I CA 1.798 62.749 61.300 -0.582 0.000 1.327 161 I CB -0.694 36.752 38.000 -0.923 0.000 1.034 161 I HN 0.045 nan 8.210 nan 0.000 0.405 162 F N 0.871 120.664 119.950 -0.261 0.000 2.730 162 F HA 0.222 4.749 4.527 0.000 0.000 0.295 162 F C 1.882 177.651 175.800 -0.052 0.000 1.143 162 F CA -0.541 57.382 58.000 -0.128 0.000 1.367 162 F CB -0.771 38.156 39.000 -0.122 0.000 0.970 162 F HN 0.103 nan 8.300 nan 0.000 0.514 163 E N 0.891 121.126 120.200 0.058 0.000 2.114 163 E HA -0.277 4.073 4.350 0.000 0.000 0.199 163 E C 1.289 177.944 176.600 0.091 0.000 1.008 163 E CA 2.245 58.678 56.400 0.056 0.000 0.810 163 E CB -0.116 29.590 29.700 0.011 0.000 0.739 163 E HN 0.589 nan 8.360 nan 0.000 0.456 164 D N -0.312 120.149 120.400 0.102 0.000 2.084 164 D HA -0.130 4.510 4.640 0.000 0.000 0.194 164 D C 2.018 178.403 176.300 0.142 0.000 0.990 164 D CA 1.247 55.307 54.000 0.099 0.000 0.826 164 D CB -0.742 40.113 40.800 0.093 0.000 0.971 164 D HN 0.216 nan 8.370 nan 0.000 0.453 165 G N 0.091 109.037 108.800 0.243 0.000 2.422 165 G HA2 -0.244 3.717 3.960 0.000 0.000 0.218 165 G HA3 -0.244 3.717 3.960 0.000 0.000 0.218 165 G C 1.652 176.760 174.900 0.346 0.000 1.140 165 G CA 0.225 45.539 45.100 0.358 0.000 0.775 165 G HN 0.151 nan 8.290 nan 0.000 0.545 166 R N -0.238 120.416 120.500 0.256 0.000 2.189 166 R HA 0.076 4.416 4.340 0.000 0.000 0.218 166 R C 2.239 178.636 176.300 0.162 0.000 1.074 166 R CA 0.745 56.979 56.100 0.224 0.000 0.991 166 R CB -0.019 30.396 30.300 0.193 0.000 0.883 166 R HN 0.230 nan 8.270 nan 0.000 0.457 167 E N -0.020 120.250 120.200 0.116 0.000 2.075 167 E HA -0.084 4.266 4.350 0.000 0.000 0.190 167 E C 1.868 178.487 176.600 0.031 0.000 0.969 167 E CA 1.186 57.624 56.400 0.063 0.000 0.815 167 E CB 0.037 29.761 29.700 0.039 0.000 0.776 167 E HN 0.080 nan 8.360 nan 0.000 0.457 168 T N -0.585 113.959 114.554 -0.016 0.000 2.770 168 T HA -0.076 4.274 4.350 0.000 0.000 0.263 168 T C 1.629 176.210 174.700 -0.198 0.000 1.039 168 T CA 1.084 63.086 62.100 -0.164 0.000 1.142 168 T CB -0.171 68.505 68.868 -0.319 0.000 0.868 168 T HN 0.006 nan 8.240 nan 0.000 0.435 169 F N 0.717 120.740 119.950 0.120 0.000 2.317 169 F HA 0.357 4.884 4.527 0.000 0.000 0.293 169 F C 2.630 178.594 175.800 0.274 0.000 1.085 169 F CA 0.576 58.696 58.000 0.201 0.000 1.390 169 F CB -0.671 38.441 39.000 0.186 0.000 1.077 169 F HN 0.273 nan 8.300 nan 0.000 0.517 170 G N -1.299 107.713 108.800 0.353 0.000 2.650 170 G HA2 -0.084 3.876 3.960 0.000 0.000 0.214 170 G HA3 -0.084 3.876 3.960 0.000 0.000 0.214 170 G C 0.423 175.385 174.900 0.104 0.000 1.136 170 G CA 0.626 45.860 45.100 0.223 0.000 0.789 170 G HN 0.312 nan 8.290 nan 0.000 0.536 171 D N -0.700 119.755 120.400 0.090 0.000 3.059 171 D HA -0.117 4.523 4.640 0.000 0.000 0.220 171 D C 0.534 176.848 176.300 0.022 0.000 1.169 171 D CA 1.168 55.189 54.000 0.036 0.000 0.902 171 D CB -0.355 40.452 40.800 0.012 0.000 1.116 171 D HN 0.327 nan 8.370 nan 0.000 0.417 172 K N 0.000 120.422 120.400 0.037 0.000 2.780 172 K HA 0.000 4.320 4.320 0.000 0.000 0.191 172 K CA 0.000 56.305 56.287 0.030 0.000 0.838 172 K CB 0.000 32.522 32.500 0.037 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543