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 2zhw_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.151 176.117 0.057 0.000 1.063 16 I CA 0.000 61.334 61.300 0.057 0.000 1.566 16 I CB 0.000 38.019 38.000 0.032 0.000 1.214 17 V N 5.318 125.271 119.914 0.065 0.000 2.435 17 V HA 0.482 4.571 4.120 -0.052 0.000 0.290 17 V C 0.725 176.856 176.094 0.062 0.000 1.030 17 V CA -0.309 62.027 62.300 0.059 0.000 0.881 17 V CB 1.387 33.245 31.823 0.057 0.000 0.983 17 V HN 0.873 nan 8.190 nan 0.000 0.445 18 E N 1.767 121.997 120.200 0.050 0.000 2.694 18 E HA -0.167 4.151 4.350 -0.052 0.000 0.272 18 E C 0.444 177.077 176.600 0.054 0.000 1.040 18 E CA 1.013 57.442 56.400 0.049 0.000 0.809 18 E CB -1.008 28.726 29.700 0.056 0.000 1.389 18 E HN 1.015 nan 8.360 nan 0.000 0.413 19 G N -0.886 107.941 108.800 0.045 0.000 2.753 19 G HA2 0.695 4.623 3.960 -0.052 0.000 0.285 19 G HA3 0.695 4.623 3.960 -0.052 0.000 0.285 19 G C -0.289 174.624 174.900 0.022 0.000 1.344 19 G CA 0.058 45.180 45.100 0.038 0.000 1.050 19 G HN 0.072 nan 8.290 nan 0.000 0.532 20 S N -1.019 114.688 115.700 0.011 0.000 2.671 20 S HA 0.478 4.916 4.470 -0.052 0.000 0.299 20 S C -1.316 173.282 174.600 -0.004 0.000 1.116 20 S CA -0.601 57.604 58.200 0.008 0.000 0.912 20 S CB 1.685 64.893 63.200 0.013 0.000 1.130 20 S HN 0.527 nan 8.310 nan 0.000 0.501 21 D N 1.987 122.392 120.400 0.008 0.000 2.455 21 D HA 0.421 5.030 4.640 -0.052 0.000 0.241 21 D C 0.257 176.571 176.300 0.023 0.000 1.138 21 D CA 0.313 54.321 54.000 0.013 0.000 0.877 21 D CB 0.392 41.224 40.800 0.054 0.000 1.187 21 D HN 0.632 nan 8.370 nan 0.000 0.451 22 A N 2.696 125.528 122.820 0.019 0.000 2.425 22 A HA 0.172 4.461 4.320 -0.052 0.000 0.242 22 A C 0.484 178.134 177.584 0.110 0.000 1.077 22 A CA -0.304 51.752 52.037 0.031 0.000 0.781 22 A CB 0.225 19.213 19.000 -0.020 0.000 1.020 22 A HN 0.567 nan 8.150 nan 0.000 0.494 23 E N 0.605 120.810 120.200 0.010 0.000 2.345 23 E HA 0.266 4.584 4.350 -0.052 0.000 0.259 23 E C -0.276 176.280 176.600 -0.074 0.000 1.117 23 E CA -0.713 55.670 56.400 -0.028 0.000 0.913 23 E CB 0.553 30.222 29.700 -0.051 0.000 1.057 23 E HN 0.465 nan 8.360 nan 0.000 0.432 24 I N 1.655 122.130 120.570 -0.158 0.000 2.683 24 I HA -0.012 4.127 4.170 -0.052 0.000 0.286 24 I C 1.530 177.600 176.117 -0.079 0.000 1.175 24 I CA 0.974 62.178 61.300 -0.161 0.000 1.429 24 I CB -0.460 37.455 38.000 -0.143 0.000 1.371 24 I HN 0.944 nan 8.210 nan 0.000 0.569 25 G N 5.222 113.998 108.800 -0.041 0.000 2.184 25 G HA2 -0.347 3.582 3.960 -0.052 0.000 0.264 25 G HA3 -0.347 3.582 3.960 -0.052 0.000 0.264 25 G C 1.021 175.752 174.900 -0.282 0.000 0.975 25 G CA 0.616 45.633 45.100 -0.138 0.000 0.642 25 G HN 0.598 nan 8.290 nan 0.000 0.536 26 M N 0.069 119.508 119.600 -0.267 0.000 2.159 26 M HA 0.062 4.510 4.480 -0.052 0.000 0.263 26 M C 0.804 176.735 176.300 -0.614 0.000 1.063 26 M CA 1.952 57.042 55.300 -0.350 0.000 1.110 26 M CB 0.125 32.587 32.600 -0.231 0.000 1.374 26 M HN 0.195 nan 8.290 nan 0.000 0.411 27 S N 0.241 115.531 115.700 -0.684 0.000 2.235 27 S HA 0.265 4.703 4.470 -0.052 0.000 0.152 27 S C -1.986 171.992 174.600 -1.036 0.000 1.649 27 S CA -1.016 56.545 58.200 -1.065 0.000 1.277 27 S CB 0.853 63.703 63.200 -0.584 0.000 1.299 27 S HN 0.259 nan 8.310 nan 0.000 0.388 28 P HA -0.063 nan 4.420 nan 0.000 0.222 28 P C 0.849 177.937 177.300 -0.352 0.000 1.147 28 P CA 0.828 63.578 63.100 -0.582 0.000 0.790 28 P CB -0.247 31.172 31.700 -0.468 0.000 0.780 29 W N -0.421 120.853 121.300 -0.043 0.000 2.800 29 W HA 0.262 4.896 4.660 -0.044 0.000 0.249 29 W C 0.781 177.312 176.519 0.020 0.000 1.294 29 W CA -0.533 56.798 57.345 -0.022 0.000 1.402 29 W CB -1.687 27.755 29.460 -0.030 0.000 1.126 29 W HN -0.122 nan 8.180 nan 0.000 0.652 30 Q N 2.154 121.952 119.800 -0.003 0.000 2.274 30 Q HA 0.239 4.547 4.340 -0.052 0.000 0.280 30 Q C -0.765 175.354 176.000 0.198 0.000 1.047 30 Q CA 0.330 56.181 55.803 0.081 0.000 0.907 30 Q CB 0.774 29.443 28.738 -0.114 0.000 1.171 30 Q HN 0.113 nan 8.270 nan 0.000 0.381 31 V N 5.921 125.992 119.914 0.263 0.000 2.604 31 V HA 0.410 4.499 4.120 -0.052 0.000 0.305 31 V C -0.282 176.042 176.094 0.384 0.000 1.043 31 V CA -0.824 61.648 62.300 0.286 0.000 0.888 31 V CB 1.809 33.767 31.823 0.225 0.000 0.995 31 V HN 0.928 nan 8.190 nan 0.000 0.429 32 M N 5.152 124.946 119.600 0.322 0.000 2.180 32 M HA 0.504 4.953 4.480 -0.052 0.000 0.350 32 M C -1.254 175.156 176.300 0.185 0.000 1.125 32 M CA -0.500 54.947 55.300 0.246 0.000 1.031 32 M CB 0.945 33.466 32.600 -0.132 0.000 1.623 32 M HN 0.567 nan 8.290 nan 0.000 0.451 33 L N 5.751 127.095 121.223 0.201 0.000 2.281 33 L HA 0.394 4.703 4.340 -0.052 0.000 0.285 33 L C -1.480 175.511 176.870 0.201 0.000 1.074 33 L CA -0.123 54.819 54.840 0.170 0.000 0.817 33 L CB 0.698 42.831 42.059 0.124 0.000 1.168 33 L HN 0.722 nan 8.230 nan 0.000 0.434 34 F N 4.682 124.635 119.950 0.004 0.000 2.518 34 F HA 0.437 4.942 4.527 -0.037 0.000 0.323 34 F C 0.463 176.255 175.800 -0.013 0.000 1.129 34 F CA -0.665 57.324 58.000 -0.018 0.000 0.920 34 F CB 1.404 40.383 39.000 -0.035 0.000 1.160 34 F HN 0.439 nan 8.300 nan 0.000 0.440 35 R N 1.316 121.540 120.500 -0.459 0.000 2.828 35 R HA 0.325 4.633 4.340 -0.052 0.000 0.270 35 R C -0.252 175.857 176.300 -0.318 0.000 1.244 35 R CA -0.086 55.815 56.100 -0.332 0.000 1.143 35 R CB 0.599 30.700 30.300 -0.330 0.000 1.128 35 R HN 0.727 nan 8.270 nan 0.000 0.587 36 S N 2.508 118.169 115.700 -0.065 0.000 2.481 36 S HA 0.151 4.590 4.470 -0.052 0.000 0.282 36 S C -2.002 172.552 174.600 -0.076 0.000 1.243 36 S CA -1.241 56.922 58.200 -0.061 0.000 1.078 36 S CB 0.253 63.433 63.200 -0.034 0.000 0.916 36 S HN 0.375 nan 8.310 nan 0.000 0.495 37 P HA 0.350 nan 4.420 nan 0.000 0.282 37 P C -0.113 177.076 177.300 -0.185 0.000 1.262 37 P CA -0.272 62.768 63.100 -0.100 0.000 0.773 37 P CB 0.062 31.712 31.700 -0.085 0.000 0.879 38 Q N 2.433 122.140 119.800 -0.155 0.000 2.308 38 Q HA 0.276 4.584 4.340 -0.052 0.000 0.313 38 Q C 0.412 176.134 176.000 -0.464 0.000 1.075 38 Q CA 0.554 56.183 55.803 -0.290 0.000 0.995 38 Q CB -0.716 28.091 28.738 0.115 0.000 1.107 38 Q HN 0.724 nan 8.270 nan 0.000 0.380 39 E N -0.274 119.253 120.200 -1.122 0.000 2.381 39 E HA 0.398 4.716 4.350 -0.052 0.000 0.281 39 E C -1.298 174.893 176.600 -0.682 0.000 1.151 39 E CA -0.923 55.108 56.400 -0.615 0.000 0.904 39 E CB 0.221 29.750 29.700 -0.285 0.000 1.234 39 E HN 0.749 nan 8.360 nan 0.000 0.427 40 L N 2.249 123.362 121.223 -0.184 0.000 2.410 40 L HA 0.250 4.558 4.340 -0.052 0.000 0.273 40 L C -0.188 176.653 176.870 -0.048 0.000 1.144 40 L CA -0.208 54.619 54.840 -0.021 0.000 0.863 40 L CB 0.511 42.615 42.059 0.075 0.000 1.140 40 L HN 0.799 nan 8.230 nan 0.000 0.463 41 L N 4.590 125.803 121.223 -0.018 0.000 2.121 41 L HA 0.202 4.511 4.340 -0.052 0.000 0.200 41 L C 0.290 177.193 176.870 0.054 0.000 1.077 41 L CA 0.924 55.764 54.840 -0.001 0.000 0.766 41 L CB 0.341 42.397 42.059 -0.005 0.000 0.931 41 L HN 0.749 nan 8.230 nan 0.000 0.452 42 c N -3.076 115.583 118.600 0.099 0.000 3.249 42 c HA 0.577 5.116 4.570 -0.052 0.000 0.350 42 c C 0.371 174.579 174.090 0.197 0.000 1.431 42 c CA -0.964 55.438 56.329 0.121 0.000 1.209 42 c CB 0.668 43.212 42.510 0.055 0.000 1.546 42 c HN 0.452 nan 8.230 nan 0.000 0.450 43 G N 0.086 109.004 108.800 0.196 0.000 2.563 43 G HA2 0.828 4.756 3.960 -0.052 0.000 0.283 43 G HA3 0.828 4.756 3.960 -0.052 0.000 0.283 43 G C -0.472 174.545 174.900 0.195 0.000 1.309 43 G CA 0.528 45.771 45.100 0.239 0.000 1.022 43 G HN 1.876 nan 8.290 nan 0.000 0.501 44 A N -1.507 121.439 122.820 0.210 0.000 2.415 44 A HA 0.742 5.031 4.320 -0.052 0.000 0.294 44 A C -0.398 177.317 177.584 0.218 0.000 1.019 44 A CA 0.262 52.417 52.037 0.196 0.000 0.603 44 A CB 0.532 19.644 19.000 0.187 0.000 1.382 44 A HN 2.251 nan 8.150 nan 0.000 0.483 45 S N -0.826 115.005 115.700 0.218 0.000 2.588 45 S HA 0.757 5.195 4.470 -0.052 0.000 0.275 45 S C -1.410 173.328 174.600 0.231 0.000 1.130 45 S CA -0.603 57.743 58.200 0.243 0.000 0.855 45 S CB 1.502 64.840 63.200 0.229 0.000 1.116 45 S HN 1.980 nan 8.310 nan 0.000 0.472 46 L N 2.417 123.790 121.223 0.249 0.000 2.264 46 L HA 0.611 4.920 4.340 -0.052 0.000 0.289 46 L C 0.336 177.308 176.870 0.169 0.000 1.044 46 L CA -0.473 54.493 54.840 0.211 0.000 0.807 46 L CB 0.807 42.974 42.059 0.180 0.000 1.192 46 L HN 0.863 nan 8.230 nan 0.000 0.425 47 I N 0.989 121.666 120.570 0.178 0.000 4.154 47 I HA 0.443 4.582 4.170 -0.052 0.000 0.334 47 I C 0.309 176.516 176.117 0.150 0.000 1.371 47 I CA 0.291 61.668 61.300 0.128 0.000 1.110 47 I CB 0.076 38.152 38.000 0.126 0.000 1.085 47 I HN 0.592 nan 8.210 nan 0.000 0.398 48 S N 0.816 116.655 115.700 0.231 0.000 2.806 48 S HA 0.151 4.590 4.470 -0.052 0.000 0.294 48 S C -0.418 174.446 174.600 0.440 0.000 1.239 48 S CA 0.112 58.503 58.200 0.318 0.000 1.052 48 S CB 0.549 63.941 63.200 0.320 0.000 1.332 48 S HN 0.258 nan 8.310 nan 0.000 0.516 49 D N 0.080 120.719 120.400 0.399 0.000 2.339 49 D HA 0.105 4.714 4.640 -0.052 0.000 0.217 49 D C 0.995 177.368 176.300 0.122 0.000 1.050 49 D CA 0.249 54.421 54.000 0.287 0.000 0.856 49 D CB -0.283 40.440 40.800 -0.128 0.000 0.922 49 D HN 0.752 nan 8.370 nan 0.000 0.518 50 R N -1.509 119.026 120.500 0.057 0.000 2.548 50 R HA 0.279 4.588 4.340 -0.052 0.000 0.449 50 R C -1.386 174.700 176.300 -0.356 0.000 0.928 50 R CA -0.765 55.253 56.100 -0.137 0.000 1.107 50 R CB -0.884 29.277 30.300 -0.232 0.000 1.557 50 R HN -0.077 nan 8.270 nan 0.000 0.584 51 W N 1.215 122.578 121.300 0.105 0.000 2.600 51 W HA 0.569 5.198 4.660 -0.052 0.000 0.325 51 W C -0.697 175.889 176.519 0.111 0.000 1.034 51 W CA -0.940 56.460 57.345 0.093 0.000 1.226 51 W CB 2.331 31.826 29.460 0.060 0.000 1.379 51 W HN -0.231 nan 8.180 nan 0.000 0.466 52 V N 5.203 125.346 119.914 0.382 0.000 2.487 52 V HA 0.403 4.491 4.120 -0.052 0.000 0.298 52 V C -0.807 175.464 176.094 0.295 0.000 1.028 52 V CA -1.020 61.451 62.300 0.285 0.000 0.860 52 V CB 1.450 33.402 31.823 0.215 0.000 0.991 52 V HN 0.337 nan 8.190 nan 0.000 0.427 53 L N 4.668 126.042 121.223 0.251 0.000 2.295 53 L HA 0.890 5.199 4.340 -0.052 0.000 0.285 53 L C -0.045 176.950 176.870 0.208 0.000 1.035 53 L CA 0.943 55.925 54.840 0.237 0.000 0.806 53 L CB 1.696 43.882 42.059 0.211 0.000 1.214 53 L HN 0.869 nan 8.230 nan 0.000 0.426 54 T N 3.082 117.752 114.554 0.192 0.000 2.731 54 T HA 0.808 5.126 4.350 -0.052 0.000 0.300 54 T C -1.299 173.452 174.700 0.085 0.000 1.283 54 T CA -0.078 62.101 62.100 0.133 0.000 1.005 54 T CB 1.171 70.104 68.868 0.108 0.000 1.420 54 T HN 0.890 nan 8.240 nan 0.000 0.503 55 A N 0.910 123.729 122.820 -0.003 0.000 2.331 55 A HA 0.703 4.992 4.320 -0.052 0.000 0.283 55 A C 1.618 179.093 177.584 -0.181 0.000 1.142 55 A CA 0.276 52.269 52.037 -0.074 0.000 0.812 55 A CB 0.125 19.042 19.000 -0.138 0.000 1.074 55 A HN 1.308 nan 8.150 nan 0.000 0.497 56 A N 1.421 124.084 122.820 -0.261 0.000 1.958 56 A HA -0.233 4.056 4.320 -0.052 0.000 0.221 56 A C 1.805 179.152 177.584 -0.395 0.000 1.178 56 A CA 2.038 53.774 52.037 -0.502 0.000 0.642 56 A CB -1.091 17.132 19.000 -1.295 0.000 0.816 56 A HN 1.124 nan 8.150 nan 0.000 0.453 57 H N -2.167 116.772 119.070 -0.218 0.000 2.546 57 H HA -0.025 4.500 4.556 -0.052 0.000 0.277 57 H C 1.810 177.148 175.328 0.016 0.000 1.004 57 H CA 1.155 57.215 56.048 0.021 0.000 1.231 57 H CB -0.709 29.153 29.762 0.166 0.000 1.382 57 H HN 0.431 nan 8.280 nan 0.000 0.580 58 c N 1.210 119.629 118.600 -0.302 0.000 2.432 58 c HA 0.148 4.687 4.570 -0.052 0.000 0.280 58 c C 1.530 175.585 174.090 -0.058 0.000 1.353 58 c CA 0.016 56.242 56.329 -0.171 0.000 1.766 58 c CB -0.686 41.724 42.510 -0.167 0.000 1.924 58 c HN 0.359 nan 8.230 nan 0.000 0.509 59 L N 0.062 121.249 121.223 -0.060 0.000 2.331 59 L HA 0.416 4.725 4.340 -0.052 0.000 0.268 59 L C 0.638 177.489 176.870 -0.031 0.000 1.015 59 L CA -0.292 54.528 54.840 -0.034 0.000 0.807 59 L CB 0.898 42.943 42.059 -0.024 0.000 1.293 59 L HN 0.085 nan 8.230 nan 0.000 0.451 60 T N -3.305 111.232 114.554 -0.029 0.000 2.881 60 T HA 0.221 4.540 4.350 -0.052 0.000 0.278 60 T C 0.754 175.439 174.700 -0.026 0.000 0.982 60 T CA -0.705 61.376 62.100 -0.031 0.000 0.989 60 T CB 1.436 70.284 68.868 -0.033 0.000 1.058 60 T HN 0.518 nan 8.240 nan 0.000 0.529 61 E N 0.897 121.078 120.200 -0.032 0.000 2.065 61 E HA -0.175 4.144 4.350 -0.052 0.000 0.201 61 E C 1.978 178.569 176.600 -0.015 0.000 1.016 61 E CA 1.504 57.890 56.400 -0.024 0.000 0.818 61 E CB -0.334 29.341 29.700 -0.040 0.000 0.749 61 E HN 0.548 nan 8.360 nan 0.000 0.453 62 N N 1.131 119.819 118.700 -0.020 0.000 2.519 62 N HA -0.114 4.594 4.740 -0.052 0.000 0.186 62 N C 0.185 175.688 175.510 -0.011 0.000 1.062 62 N CA 0.989 54.030 53.050 -0.015 0.000 0.910 62 N CB -0.112 38.364 38.487 -0.019 0.000 0.958 62 N HN 0.248 nan 8.380 nan 0.000 0.445 63 D N -0.071 120.321 120.400 -0.014 0.000 2.339 63 D HA 0.144 4.753 4.640 -0.052 0.000 0.217 63 D C 0.180 176.476 176.300 -0.007 0.000 1.050 63 D CA 0.207 54.197 54.000 -0.016 0.000 0.856 63 D CB 0.377 41.161 40.800 -0.026 0.000 0.922 63 D HN 0.174 nan 8.370 nan 0.000 0.518 64 L N -0.515 120.715 121.223 0.011 0.000 2.409 64 L HA 0.539 4.847 4.340 -0.052 0.000 0.255 64 L C -0.742 176.164 176.870 0.060 0.000 1.027 64 L CA -0.853 54.009 54.840 0.036 0.000 0.834 64 L CB 2.071 44.151 42.059 0.036 0.000 1.426 64 L HN -0.292 nan 8.230 nan 0.000 0.411 65 L N 0.839 122.125 121.223 0.105 0.000 2.350 65 L HA 0.855 5.164 4.340 -0.052 0.000 0.260 65 L C -0.891 176.052 176.870 0.121 0.000 1.015 65 L CA -1.240 53.662 54.840 0.103 0.000 0.821 65 L CB 2.317 44.438 42.059 0.105 0.000 1.370 65 L HN 0.382 nan 8.230 nan 0.000 0.416 66 V N -0.992 118.977 119.914 0.092 0.000 2.513 66 V HA 0.630 4.719 4.120 -0.052 0.000 0.299 66 V C -0.495 175.642 176.094 0.072 0.000 1.035 66 V CA -0.729 61.633 62.300 0.102 0.000 0.889 66 V CB 1.474 33.362 31.823 0.108 0.000 0.988 66 V HN 0.735 nan 8.190 nan 0.000 0.440 67 R N 5.186 125.719 120.500 0.055 0.000 2.275 67 R HA 0.644 4.953 4.340 -0.052 0.000 0.326 67 R C -0.977 175.356 176.300 0.054 0.000 0.973 67 R CA -0.467 55.633 56.100 -0.000 0.000 0.854 67 R CB 1.528 31.745 30.300 -0.137 0.000 1.156 67 R HN 0.747 nan 8.270 nan 0.000 0.487 68 I N 1.102 121.717 120.570 0.076 0.000 2.392 68 I HA 0.333 4.471 4.170 -0.052 0.000 0.295 68 I C 1.078 177.251 176.117 0.094 0.000 0.985 68 I CA -0.230 61.138 61.300 0.112 0.000 1.221 68 I CB 1.751 39.825 38.000 0.124 0.000 1.366 68 I HN 0.917 nan 8.210 nan 0.000 0.467 69 G N 4.058 112.928 108.800 0.117 0.000 2.131 69 G HA2 -0.202 3.726 3.960 -0.052 0.000 0.223 69 G HA3 -0.202 3.726 3.960 -0.052 0.000 0.223 69 G C 0.095 175.047 174.900 0.086 0.000 0.990 69 G CA -0.463 44.702 45.100 0.109 0.000 0.671 69 G HN 0.601 nan 8.290 nan 0.000 0.521 70 K N -1.224 119.270 120.400 0.156 0.000 2.098 70 K HA 0.588 4.877 4.320 -0.052 0.000 0.257 70 K C 0.765 177.589 176.600 0.373 0.000 0.999 70 K CA -0.262 56.127 56.287 0.170 0.000 0.924 70 K CB 1.228 33.761 32.500 0.054 0.000 1.028 70 K HN 0.326 nan 8.250 nan 0.000 0.466 71 H N -0.462 118.723 119.070 0.192 0.000 2.067 71 H HA 0.107 4.619 4.556 -0.073 0.000 0.220 71 H C 0.117 175.650 175.328 0.341 0.000 0.883 71 H CA 0.231 56.418 56.048 0.231 0.000 1.042 71 H CB 0.395 30.189 29.762 0.053 0.000 1.305 71 H HN 0.465 nan 8.280 nan 0.000 0.430 72 S N 0.883 116.664 115.700 0.135 0.000 2.549 72 S HA 0.088 4.527 4.470 -0.052 0.000 0.279 72 S C 1.432 175.961 174.600 -0.118 0.000 1.321 72 S CA -0.219 57.996 58.200 0.025 0.000 1.054 72 S CB 0.730 63.938 63.200 0.013 0.000 0.899 72 S HN 0.527 nan 8.310 nan 0.000 0.497 73 R N 2.048 122.461 120.500 -0.145 0.000 2.088 73 R HA -0.117 4.191 4.340 -0.052 0.000 0.232 73 R C 2.252 178.353 176.300 -0.332 0.000 1.136 73 R CA 2.541 58.377 56.100 -0.440 0.000 0.926 73 R CB -0.898 29.337 30.300 -0.109 0.000 0.837 73 R HN 0.884 nan 8.270 nan 0.000 0.429 74 T N -2.389 112.077 114.554 -0.147 0.000 3.031 74 T HA 0.200 4.519 4.350 -0.052 0.000 0.254 74 T C 1.121 175.775 174.700 -0.077 0.000 1.060 74 T CA 0.405 62.455 62.100 -0.083 0.000 1.135 74 T CB -0.275 68.580 68.868 -0.022 0.000 0.896 74 T HN 0.334 nan 8.240 nan 0.000 0.472 75 R N 0.410 120.865 120.500 -0.074 0.000 2.490 75 R HA 0.545 4.854 4.340 -0.052 0.000 0.280 75 R C 0.123 176.393 176.300 -0.050 0.000 1.077 75 R CA -0.476 55.598 56.100 -0.043 0.000 1.065 75 R CB -0.650 29.627 30.300 -0.039 0.000 1.003 75 R HN 0.566 nan 8.270 nan 0.000 0.470 76 Y N 1.286 121.512 120.300 -0.125 0.000 2.965 76 Y HA 0.573 5.099 4.550 -0.039 0.000 0.497 76 Y C 0.608 176.441 175.900 -0.112 0.000 1.444 76 Y CA -0.160 57.854 58.100 -0.143 0.000 2.064 76 Y CB 0.640 39.024 38.460 -0.126 0.000 1.739 76 Y HN 0.749 nan 8.280 nan 0.000 0.690 77 R N 0.390 120.535 120.500 -0.592 0.000 2.561 77 R HA 0.220 4.529 4.340 -0.052 0.000 0.266 77 R C -0.722 175.422 176.300 -0.259 0.000 1.091 77 R CA -0.083 55.782 56.100 -0.393 0.000 0.927 77 R CB 0.792 31.008 30.300 -0.141 0.000 1.240 77 R HN 0.805 nan 8.270 nan 0.000 0.449 78 N N 1.351 119.942 118.700 -0.182 0.000 2.961 78 N HA -0.230 4.479 4.740 -0.052 0.000 0.223 78 N C 0.320 175.754 175.510 -0.126 0.000 0.866 78 N CA 2.251 55.236 53.050 -0.107 0.000 1.030 78 N CB -0.948 37.492 38.487 -0.079 0.000 1.037 78 N HN 0.624 nan 8.380 nan 0.000 0.608 79 I N -0.012 120.424 120.570 -0.222 0.000 3.345 79 I HA 0.026 4.165 4.170 -0.052 0.000 0.258 79 I C 0.857 176.875 176.117 -0.165 0.000 1.134 79 I CA -0.049 61.101 61.300 -0.250 0.000 1.457 79 I CB 0.028 37.757 38.000 -0.452 0.000 1.425 79 I HN 0.142 nan 8.210 nan 0.000 0.461 80 E N 2.947 123.009 120.200 -0.229 0.000 2.373 80 E HA 0.265 4.584 4.350 -0.052 0.000 0.263 80 E C -0.852 175.714 176.600 -0.058 0.000 1.073 80 E CA -0.557 55.763 56.400 -0.133 0.000 0.894 80 E CB 0.862 30.453 29.700 -0.183 0.000 1.008 80 E HN -0.084 nan 8.360 nan 0.000 0.420 81 K N 2.451 122.862 120.400 0.019 0.000 2.207 81 K HA 0.513 4.802 4.320 -0.052 0.000 0.255 81 K C -0.578 176.059 176.600 0.061 0.000 0.941 81 K CA -0.756 55.565 56.287 0.057 0.000 0.825 81 K CB 1.533 34.079 32.500 0.076 0.000 1.119 81 K HN 0.574 nan 8.250 nan 0.000 0.430 82 I N 1.896 122.506 120.570 0.067 0.000 2.410 82 I HA 0.247 4.386 4.170 -0.052 0.000 0.286 82 I C -0.373 175.768 176.117 0.040 0.000 1.009 82 I CA -0.466 60.862 61.300 0.047 0.000 1.111 82 I CB 1.803 39.826 38.000 0.038 0.000 1.262 82 I HN 0.424 nan 8.210 nan 0.000 0.443 83 S N 6.145 121.869 115.700 0.041 0.000 2.648 83 S HA 0.719 5.158 4.470 -0.052 0.000 0.305 83 S C -0.439 174.176 174.600 0.025 0.000 1.094 83 S CA -0.914 57.303 58.200 0.029 0.000 0.983 83 S CB 2.449 65.665 63.200 0.028 0.000 1.101 83 S HN 0.455 nan 8.310 nan 0.000 0.514 84 M N 1.348 120.953 119.600 0.009 0.000 2.598 84 M HA 0.473 4.921 4.480 -0.052 0.000 0.317 84 M C -1.488 174.806 176.300 -0.009 0.000 1.201 84 M CA -0.789 54.514 55.300 0.004 0.000 0.971 84 M CB 0.936 33.533 32.600 -0.003 0.000 1.657 84 M HN 0.351 nan 8.290 nan 0.000 0.470 85 L N 1.993 123.211 121.223 -0.009 0.000 2.264 85 L HA 0.341 4.650 4.340 -0.052 0.000 0.289 85 L C 1.209 178.055 176.870 -0.039 0.000 1.044 85 L CA 0.442 55.270 54.840 -0.021 0.000 0.807 85 L CB 0.784 42.841 42.059 -0.003 0.000 1.192 85 L HN 0.942 nan 8.230 nan 0.000 0.425 86 E N 2.830 122.993 120.200 -0.061 0.000 2.107 86 E HA -0.013 4.306 4.350 -0.052 0.000 0.191 86 E C 0.670 177.229 176.600 -0.068 0.000 0.982 86 E CA 1.321 57.684 56.400 -0.061 0.000 0.809 86 E CB 0.108 29.764 29.700 -0.074 0.000 0.756 86 E HN 0.414 nan 8.360 nan 0.000 0.459 87 K N -0.957 119.405 120.400 -0.064 0.000 2.594 87 K HA 0.348 4.637 4.320 -0.052 0.000 0.262 87 K C -1.819 174.711 176.600 -0.117 0.000 0.954 87 K CA -0.288 55.909 56.287 -0.150 0.000 0.917 87 K CB 0.654 33.015 32.500 -0.231 0.000 1.343 87 K HN 0.159 nan 8.250 nan 0.000 0.428 88 I N 5.417 125.890 120.570 -0.162 0.000 2.471 88 I HA 0.199 4.338 4.170 -0.052 0.000 0.286 88 I C -0.565 175.442 176.117 -0.183 0.000 1.079 88 I CA -0.316 60.956 61.300 -0.047 0.000 1.398 88 I CB 0.311 38.296 38.000 -0.026 0.000 1.403 88 I HN 0.524 nan 8.210 nan 0.000 0.530 89 Y N 6.909 127.323 120.300 0.190 0.000 2.328 89 Y HA 0.532 5.050 4.550 -0.053 0.000 0.336 89 Y C -0.074 176.053 175.900 0.378 0.000 0.960 89 Y CA -0.670 57.588 58.100 0.263 0.000 1.134 89 Y CB 1.198 39.831 38.460 0.290 0.000 1.166 89 Y HN 0.339 nan 8.280 nan 0.000 0.464 90 I N 2.998 123.810 120.570 0.404 0.000 2.441 90 I HA 0.192 4.331 4.170 -0.052 0.000 0.295 90 I C 0.242 176.456 176.117 0.162 0.000 0.994 90 I CA -0.887 60.559 61.300 0.243 0.000 1.144 90 I CB 0.956 39.031 38.000 0.124 0.000 1.314 90 I HN 0.601 nan 8.210 nan 0.000 0.445 91 H N 8.084 126.932 119.070 -0.369 0.000 3.167 91 H HA -0.009 4.515 4.556 -0.053 0.000 0.306 91 H C -1.594 173.627 175.328 -0.178 0.000 0.965 91 H CA -0.437 55.162 56.048 -0.749 0.000 1.408 91 H CB 1.185 30.425 29.762 -0.869 0.000 1.406 91 H HN 0.371 nan 8.280 nan 0.000 0.576 92 P HA -0.042 nan 4.420 nan 0.000 0.229 92 P C 0.469 177.806 177.300 0.062 0.000 1.160 92 P CA 0.983 64.070 63.100 -0.022 0.000 0.777 92 P CB 0.266 31.949 31.700 -0.029 0.000 0.814 93 R N -1.145 119.443 120.500 0.146 0.000 2.552 93 R HA 0.135 4.443 4.340 -0.052 0.000 0.314 93 R C 0.157 176.566 176.300 0.181 0.000 1.041 93 R CA -0.690 55.511 56.100 0.168 0.000 1.076 93 R CB -0.411 29.993 30.300 0.173 0.000 1.290 93 R HN 0.137 nan 8.270 nan 0.000 0.563 94 Y N 2.077 122.439 120.300 0.104 0.000 2.650 94 Y HA -0.017 4.502 4.550 -0.051 0.000 0.331 94 Y C 0.028 175.937 175.900 0.015 0.000 1.165 94 Y CA -0.704 57.420 58.100 0.041 0.000 1.473 94 Y CB 0.171 38.691 38.460 0.100 0.000 1.224 94 Y HN -0.090 nan 8.280 nan 0.000 0.533 95 N N 8.629 127.104 118.700 -0.375 0.000 2.918 95 N HA 0.026 4.735 4.740 -0.052 0.000 0.247 95 N C -0.427 174.685 175.510 -0.662 0.000 1.117 95 N CA -0.610 52.128 53.050 -0.519 0.000 1.005 95 N CB -0.253 38.053 38.487 -0.301 0.000 1.297 95 N HN 0.828 nan 8.380 nan 0.000 0.513 96 W N 3.540 124.316 121.300 -0.872 0.000 2.564 96 W HA 0.233 4.862 4.660 -0.051 0.000 0.447 96 W C 0.824 177.150 176.519 -0.322 0.000 0.701 96 W CA -0.665 56.313 57.345 -0.613 0.000 2.223 96 W CB -0.622 28.517 29.460 -0.535 0.000 0.990 96 W HN 0.480 nan 8.180 nan 0.000 0.698 97 E N 3.139 123.136 120.200 -0.338 0.000 2.239 97 E HA -0.362 3.956 4.350 -0.052 0.000 0.240 97 E C 0.993 177.413 176.600 -0.301 0.000 1.079 97 E CA 3.172 59.408 56.400 -0.273 0.000 0.991 97 E CB -0.196 29.355 29.700 -0.247 0.000 0.863 97 E HN 0.467 nan 8.360 nan 0.000 0.491 98 N N -1.058 117.455 118.700 -0.311 0.000 2.240 98 N HA 0.064 4.772 4.740 -0.052 0.000 0.240 98 N C 0.141 175.420 175.510 -0.385 0.000 1.277 98 N CA 0.066 52.872 53.050 -0.407 0.000 0.873 98 N CB 0.610 38.915 38.487 -0.304 0.000 1.222 98 N HN 0.237 nan 8.380 nan 0.000 0.507 99 L N 0.220 121.295 121.223 -0.248 0.000 4.291 99 L HA -0.204 4.105 4.340 -0.052 0.000 0.413 99 L C -0.604 176.320 176.870 0.091 0.000 1.162 99 L CA 0.320 55.142 54.840 -0.030 0.000 0.961 99 L CB -1.980 40.060 42.059 -0.032 0.000 2.095 99 L HN 0.325 nan 8.230 nan 0.000 0.838 100 D N 1.279 121.669 120.400 -0.016 0.000 2.533 100 D HA 0.182 4.791 4.640 -0.052 0.000 0.236 100 D C 0.867 177.198 176.300 0.053 0.000 1.137 100 D CA 0.671 54.683 54.000 0.019 0.000 0.867 100 D CB 0.293 41.062 40.800 -0.051 0.000 1.170 100 D HN 0.278 nan 8.370 nan 0.000 0.474 101 R N 1.643 122.153 120.500 0.017 0.000 3.332 101 R HA -0.205 4.103 4.340 -0.052 0.000 0.263 101 R C -0.795 175.525 176.300 0.033 0.000 1.053 101 R CA 0.413 56.440 56.100 -0.121 0.000 0.705 101 R CB -1.606 28.459 30.300 -0.392 0.000 1.166 101 R HN 0.440 nan 8.270 nan 0.000 0.427 102 D N 1.469 121.958 120.400 0.148 0.000 2.455 102 D HA 0.377 4.986 4.640 -0.052 0.000 0.234 102 D C -0.149 176.164 176.300 0.022 0.000 1.224 102 D CA 0.216 54.322 54.000 0.176 0.000 0.999 102 D CB 0.181 41.175 40.800 0.324 0.000 1.072 102 D HN 0.392 nan 8.370 nan 0.000 0.514 103 I N 1.312 121.814 120.570 -0.113 0.000 2.842 103 I HA 0.639 4.778 4.170 -0.052 0.000 0.297 103 I C -1.960 174.129 176.117 -0.047 0.000 1.380 103 I CA -0.524 60.752 61.300 -0.039 0.000 1.018 103 I CB 1.701 39.709 38.000 0.013 0.000 1.311 103 I HN 0.331 nan 8.210 nan 0.000 0.439 104 A N 6.755 129.683 122.820 0.180 0.000 2.594 104 A HA 0.802 5.091 4.320 -0.052 0.000 0.295 104 A C -2.183 175.689 177.584 0.480 0.000 1.071 104 A CA -0.511 51.736 52.037 0.350 0.000 0.685 104 A CB 1.693 20.793 19.000 0.166 0.000 1.285 104 A HN 0.609 nan 8.150 nan 0.000 0.405 105 L N 1.265 122.840 121.223 0.586 0.000 2.334 105 L HA 0.720 5.029 4.340 -0.052 0.000 0.273 105 L C -0.436 176.764 176.870 0.550 0.000 1.013 105 L CA -0.392 54.738 54.840 0.484 0.000 0.816 105 L CB 1.966 44.185 42.059 0.267 0.000 1.278 105 L HN 0.758 nan 8.230 nan 0.000 0.431 106 M N 2.882 122.787 119.600 0.508 0.000 2.259 106 M HA 0.404 4.853 4.480 -0.052 0.000 0.304 106 M C -0.868 175.539 176.300 0.178 0.000 1.019 106 M CA -0.563 54.942 55.300 0.343 0.000 0.922 106 M CB 2.394 35.118 32.600 0.206 0.000 1.600 106 M HN 0.332 nan 8.290 nan 0.000 0.433 107 K N 3.437 123.781 120.400 -0.093 0.000 2.201 107 K HA 0.616 4.905 4.320 -0.052 0.000 0.278 107 K C -1.132 175.287 176.600 -0.302 0.000 1.027 107 K CA -0.399 55.507 56.287 -0.635 0.000 0.909 107 K CB 0.952 33.010 32.500 -0.735 0.000 1.062 107 K HN 0.678 nan 8.250 nan 0.000 0.465 108 L N 4.117 125.156 121.223 -0.308 0.000 2.418 108 L HA 0.225 4.533 4.340 -0.052 0.000 0.265 108 L C 1.417 178.205 176.870 -0.136 0.000 1.143 108 L CA -0.400 54.354 54.840 -0.145 0.000 0.809 108 L CB 0.902 42.910 42.059 -0.086 0.000 1.124 108 L HN 0.735 nan 8.230 nan 0.000 0.456 109 K N 0.747 121.101 120.400 -0.077 0.000 2.097 109 K HA -0.052 4.237 4.320 -0.052 0.000 0.205 109 K C -0.145 176.419 176.600 -0.060 0.000 1.050 109 K CA 1.331 57.580 56.287 -0.063 0.000 0.938 109 K CB 0.282 32.759 32.500 -0.038 0.000 0.718 109 K HN 0.505 nan 8.250 nan 0.000 0.442 110 K N -0.083 120.286 120.400 -0.052 0.000 2.443 110 K HA 0.388 4.677 4.320 -0.052 0.000 0.251 110 K C -2.812 173.759 176.600 -0.049 0.000 0.972 110 K CA -2.426 53.833 56.287 -0.047 0.000 0.833 110 K CB 1.491 33.974 32.500 -0.029 0.000 1.317 110 K HN -0.288 nan 8.250 nan 0.000 0.441 111 P HA -0.001 nan 4.420 nan 0.000 0.269 111 P C -0.757 176.523 177.300 -0.033 0.000 1.209 111 P CA -0.575 62.489 63.100 -0.059 0.000 0.776 111 P CB 0.641 32.288 31.700 -0.089 0.000 0.876 112 V N 2.253 122.171 119.914 0.008 0.000 2.567 112 V HA 0.569 4.658 4.120 -0.052 0.000 0.289 112 V C -0.143 175.972 176.094 0.035 0.000 1.049 112 V CA -0.690 61.652 62.300 0.071 0.000 0.969 112 V CB 0.797 32.726 31.823 0.176 0.000 0.995 112 V HN 0.686 nan 8.190 nan 0.000 0.471 113 A N 7.007 129.864 122.820 0.062 0.000 2.354 113 A HA 0.609 4.897 4.320 -0.052 0.000 0.281 113 A C -0.274 177.456 177.584 0.242 0.000 1.174 113 A CA -0.390 51.671 52.037 0.039 0.000 0.828 113 A CB -0.168 18.855 19.000 0.038 0.000 1.099 113 A HN 0.670 nan 8.150 nan 0.000 0.516 114 F N 1.771 121.756 119.950 0.057 0.000 2.490 114 F HA 0.446 4.940 4.527 -0.054 0.000 0.336 114 F C 1.370 177.219 175.800 0.081 0.000 1.178 114 F CA 0.176 58.226 58.000 0.084 0.000 1.301 114 F CB 0.640 39.698 39.000 0.097 0.000 1.175 114 F HN 0.795 nan 8.300 nan 0.000 0.593 115 S N -0.420 115.439 115.700 0.265 0.000 2.724 115 S HA 0.312 4.750 4.470 -0.052 0.000 0.278 115 S C 0.009 174.588 174.600 -0.035 0.000 1.190 115 S CA -0.724 57.546 58.200 0.117 0.000 0.860 115 S CB 1.173 64.463 63.200 0.150 0.000 1.206 115 S HN 0.317 nan 8.310 nan 0.000 0.507 116 D N 0.004 120.248 120.400 -0.261 0.000 2.264 116 D HA 0.075 4.683 4.640 -0.052 0.000 0.208 116 D C 0.671 176.583 176.300 -0.646 0.000 0.966 116 D CA 1.460 55.124 54.000 -0.560 0.000 0.864 116 D CB -0.279 39.979 40.800 -0.902 0.000 0.933 116 D HN 0.602 nan 8.370 nan 0.000 0.499 117 Y N -0.673 119.596 120.300 -0.051 0.000 2.467 117 Y HA 0.385 4.923 4.550 -0.019 0.000 0.250 117 Y C 0.558 176.416 175.900 -0.069 0.000 1.155 117 Y CA -0.212 57.841 58.100 -0.079 0.000 1.249 117 Y CB 0.789 39.216 38.460 -0.055 0.000 1.146 117 Y HN -0.209 nan 8.280 nan 0.000 0.524 118 I N 0.306 120.915 120.570 0.065 0.000 2.497 118 I HA 0.342 4.480 4.170 -0.052 0.000 0.284 118 I C -1.388 174.728 176.117 -0.003 0.000 1.060 118 I CA -0.529 60.808 61.300 0.063 0.000 1.071 118 I CB 1.753 39.846 38.000 0.154 0.000 1.216 118 I HN 0.035 nan 8.210 nan 0.000 0.442 119 H N 6.990 125.913 119.070 -0.245 0.000 3.140 119 H HA 0.361 4.884 4.556 -0.054 0.000 0.336 119 H C -2.947 172.285 175.328 -0.160 0.000 1.142 119 H CA -0.775 55.032 56.048 -0.402 0.000 1.308 119 H CB 3.048 32.693 29.762 -0.195 0.000 1.970 119 H HN 0.197 nan 8.280 nan 0.000 0.521 120 P HA 0.100 nan 4.420 nan 0.000 0.274 120 P C -0.491 176.863 177.300 0.089 0.000 1.231 120 P CA -0.279 62.751 63.100 -0.117 0.000 0.790 120 P CB 1.709 33.277 31.700 -0.220 0.000 0.951 121 V N 2.546 122.439 119.914 -0.035 0.000 2.863 121 V HA 0.213 4.302 4.120 -0.052 0.000 0.307 121 V C 0.094 176.013 176.094 -0.292 0.000 1.061 121 V CA -0.401 61.594 62.300 -0.508 0.000 1.024 121 V CB 1.220 32.399 31.823 -1.074 0.000 1.049 121 V HN 0.704 nan 8.190 nan 0.000 0.471 122 C N 4.828 123.906 119.300 -0.369 0.000 2.520 122 C HA 0.507 4.936 4.460 -0.052 0.000 0.376 122 C C 0.123 175.099 174.990 -0.023 0.000 1.268 122 C CA -0.740 58.134 59.018 -0.240 0.000 2.414 122 C CB 0.013 27.397 27.740 -0.592 0.000 2.521 122 C HN 0.711 nan 8.230 nan 0.000 0.618 123 L N 3.744 125.044 121.223 0.129 0.000 2.325 123 L HA 0.458 4.767 4.340 -0.052 0.000 0.278 123 L C -2.022 175.063 176.870 0.359 0.000 1.023 123 L CA -1.458 53.516 54.840 0.223 0.000 0.811 123 L CB 1.171 43.322 42.059 0.152 0.000 1.249 123 L HN 0.444 nan 8.230 nan 0.000 0.431 124 P HA 0.107 nan 4.420 nan 0.000 0.274 124 P C -1.488 175.882 177.300 0.117 0.000 1.237 124 P CA -0.438 62.695 63.100 0.055 0.000 0.793 124 P CB 0.645 32.319 31.700 -0.042 0.000 0.977 125 D N 0.696 121.045 120.400 -0.086 0.000 2.229 125 D HA 0.139 4.748 4.640 -0.052 0.000 0.249 125 D C 1.001 177.064 176.300 -0.394 0.000 1.027 125 D CA -0.732 53.225 54.000 -0.073 0.000 0.923 125 D CB 1.731 42.483 40.800 -0.080 0.000 1.174 125 D HN 0.330 nan 8.370 nan 0.000 0.443 126 R N 0.762 120.971 120.500 -0.485 0.000 2.133 126 R HA -0.211 4.097 4.340 -0.052 0.000 0.247 126 R C 1.614 177.595 176.300 -0.532 0.000 1.151 126 R CA 1.899 57.461 56.100 -0.896 0.000 0.971 126 R CB -0.015 30.089 30.300 -0.326 0.000 0.866 126 R HN 0.550 nan 8.270 nan 0.000 0.447 127 E N -0.206 119.803 120.200 -0.318 0.000 2.158 127 E HA -0.033 4.285 4.350 -0.052 0.000 0.191 127 E C 0.328 176.769 176.600 -0.264 0.000 0.982 127 E CA 0.580 56.839 56.400 -0.234 0.000 0.823 127 E CB -0.473 29.136 29.700 -0.151 0.000 0.766 127 E HN 0.101 nan 8.360 nan 0.000 0.468 128 T N 2.527 116.882 114.554 -0.331 0.000 2.817 128 T HA 0.290 4.609 4.350 -0.052 0.000 0.295 128 T C 0.995 175.485 174.700 -0.349 0.000 0.958 128 T CA 0.262 62.131 62.100 -0.384 0.000 1.157 128 T CB 0.257 68.730 68.868 -0.659 0.000 0.898 128 T HN 0.268 nan 8.240 nan 0.000 0.536 129 L N 1.871 123.043 121.223 -0.086 0.000 2.423 129 L HA -0.133 4.176 4.340 -0.052 0.000 0.469 129 L C 0.644 177.456 176.870 -0.096 0.000 0.731 129 L CA 0.259 55.129 54.840 0.050 0.000 2.795 129 L CB -1.081 40.984 42.059 0.011 0.000 0.945 129 L HN 0.528 nan 8.230 nan 0.000 0.656 130 L N 2.967 124.044 121.223 -0.243 0.000 2.437 130 L HA 0.147 4.456 4.340 -0.052 0.000 0.243 130 L C 0.385 177.017 176.870 -0.396 0.000 1.346 130 L CA 0.666 55.302 54.840 -0.339 0.000 1.233 130 L CB -0.118 41.746 42.059 -0.324 0.000 1.436 130 L HN 0.176 nan 8.230 nan 0.000 0.416 131 Q N 1.536 121.009 119.800 -0.545 0.000 2.337 131 Q HA 0.499 4.808 4.340 -0.052 0.000 0.270 131 Q C -0.210 175.522 176.000 -0.448 0.000 1.043 131 Q CA -0.829 54.569 55.803 -0.675 0.000 0.794 131 Q CB 2.562 30.489 28.738 -1.352 0.000 1.281 131 Q HN 0.423 nan 8.270 nan 0.000 0.446 132 A N 1.181 123.832 122.820 -0.282 0.000 2.591 132 A HA 0.299 4.588 4.320 -0.052 0.000 0.244 132 A C 1.290 178.838 177.584 -0.060 0.000 1.031 132 A CA 1.494 53.438 52.037 -0.155 0.000 0.767 132 A CB -0.705 18.218 19.000 -0.129 0.000 0.942 132 A HN 1.129 nan 8.150 nan 0.000 0.514 133 G N 1.349 110.157 108.800 0.012 0.000 2.308 133 G HA2 -0.224 3.704 3.960 -0.052 0.000 0.221 133 G HA3 -0.224 3.704 3.960 -0.052 0.000 0.221 133 G C 0.130 175.162 174.900 0.221 0.000 1.032 133 G CA 0.196 45.363 45.100 0.112 0.000 0.623 133 G HN 0.837 nan 8.290 nan 0.000 0.506 134 Y N 2.428 122.693 120.300 -0.057 0.000 2.526 134 Y HA 0.508 5.027 4.550 -0.052 0.000 0.330 134 Y C 1.164 177.049 175.900 -0.026 0.000 1.156 134 Y CA -0.288 57.781 58.100 -0.051 0.000 1.419 134 Y CB 0.520 38.933 38.460 -0.079 0.000 1.250 134 Y HN 0.172 nan 8.280 nan 0.000 0.540 135 K N 1.898 122.341 120.400 0.072 0.000 2.130 135 K HA 0.624 4.912 4.320 -0.052 0.000 0.268 135 K C 0.430 177.029 176.600 -0.001 0.000 0.983 135 K CA -0.458 55.858 56.287 0.048 0.000 0.893 135 K CB 1.317 33.830 32.500 0.021 0.000 1.066 135 K HN 0.857 nan 8.250 nan 0.000 0.450 136 G N 1.088 109.843 108.800 -0.076 0.000 2.932 136 G HA2 0.541 4.469 3.960 -0.052 0.000 0.283 136 G HA3 0.541 4.469 3.960 -0.052 0.000 0.283 136 G C -1.333 173.259 174.900 -0.514 0.000 1.336 136 G CA -0.603 44.151 45.100 -0.578 0.000 1.056 136 G HN 0.539 nan 8.290 nan 0.000 0.522 137 R N -0.783 119.345 120.500 -0.620 0.000 2.628 137 R HA 0.616 4.925 4.340 -0.052 0.000 0.288 137 R C -1.709 174.428 176.300 -0.272 0.000 0.980 137 R CA -0.447 55.491 56.100 -0.270 0.000 0.891 137 R CB 2.171 32.439 30.300 -0.053 0.000 1.188 137 R HN 0.345 nan 8.270 nan 0.000 0.450 138 V N 2.798 122.662 119.914 -0.084 0.000 2.628 138 V HA 0.572 4.661 4.120 -0.052 0.000 0.306 138 V C -0.262 175.838 176.094 0.010 0.000 1.045 138 V CA -0.640 61.683 62.300 0.039 0.000 0.905 138 V CB 1.967 33.917 31.823 0.211 0.000 0.997 138 V HN 0.993 nan 8.190 nan 0.000 0.436 139 T N 0.257 114.807 114.554 -0.006 0.000 2.900 139 T HA 0.940 5.259 4.350 -0.052 0.000 0.295 139 T C -0.282 174.332 174.700 -0.143 0.000 1.044 139 T CA -0.226 61.806 62.100 -0.113 0.000 0.995 139 T CB 2.011 70.769 68.868 -0.183 0.000 1.072 139 T HN 1.488 nan 8.240 nan 0.000 0.473 140 G N 0.226 108.867 108.800 -0.266 0.000 2.328 140 G HA2 0.409 4.338 3.960 -0.052 0.000 0.295 140 G HA3 0.409 4.338 3.960 -0.052 0.000 0.295 140 G C -1.117 173.615 174.900 -0.280 0.000 1.413 140 G CA -0.837 44.101 45.100 -0.271 0.000 0.817 140 G HN 0.656 nan 8.290 nan 0.000 0.546 141 W N 1.106 122.427 121.300 0.035 0.000 3.223 141 W HA 0.370 5.002 4.660 -0.048 0.000 0.389 141 W C 1.104 177.645 176.519 0.036 0.000 1.118 141 W CA -0.092 57.265 57.345 0.021 0.000 1.902 141 W CB 0.649 30.122 29.460 0.021 0.000 1.094 141 W HN 0.800 nan 8.180 nan 0.000 0.666 142 G N 1.375 110.300 108.800 0.208 0.000 2.570 142 G HA2 -0.002 3.926 3.960 -0.052 0.000 0.276 142 G HA3 -0.002 3.926 3.960 -0.052 0.000 0.276 142 G C 0.312 175.283 174.900 0.118 0.000 1.346 142 G CA -0.505 44.690 45.100 0.157 0.000 1.034 142 G HN -0.109 nan 8.290 nan 0.000 0.512 143 N N -0.770 117.989 118.700 0.097 0.000 2.345 143 N HA -0.011 4.697 4.740 -0.052 0.000 0.243 143 N C 1.180 176.731 175.510 0.068 0.000 1.246 143 N CA -0.025 53.071 53.050 0.077 0.000 0.863 143 N CB 1.089 39.616 38.487 0.067 0.000 1.096 143 N HN 0.306 nan 8.380 nan 0.000 0.446 144 L N 0.141 121.400 121.223 0.059 0.000 2.567 144 L HA 0.115 4.424 4.340 -0.052 0.000 0.225 144 L C 0.959 177.856 176.870 0.045 0.000 1.119 144 L CA 0.480 55.350 54.840 0.050 0.000 0.871 144 L CB -0.292 41.794 42.059 0.045 0.000 1.036 144 L HN 0.652 nan 8.230 nan 0.000 0.459 145 K N 0.251 120.678 120.400 0.045 0.000 2.597 145 K HA 0.422 4.710 4.320 -0.052 0.000 0.282 145 K C -0.775 175.849 176.600 0.040 0.000 0.975 145 K CA -0.689 55.621 56.287 0.040 0.000 0.867 145 K CB 1.292 33.812 32.500 0.033 0.000 1.465 145 K HN 0.002 nan 8.250 nan 0.000 0.417 151 Q N 1.928 121.759 119.800 0.053 0.000 2.245 151 Q HA 0.601 4.909 4.340 -0.052 0.000 0.256 151 Q C -2.432 173.610 176.000 0.070 0.000 0.942 151 Q CA -1.738 54.105 55.803 0.068 0.000 0.896 151 Q CB 2.706 31.481 28.738 0.061 0.000 1.272 151 Q HN 0.316 nan 8.270 nan 0.000 0.442 152 P HA 0.124 nan 4.420 nan 0.000 0.284 152 P C -0.249 177.107 177.300 0.093 0.000 1.258 152 P CA -0.334 62.819 63.100 0.088 0.000 0.824 152 P CB 1.992 33.754 31.700 0.103 0.000 1.038 153 S N 1.334 117.072 115.700 0.062 0.000 2.395 153 S HA 0.043 4.482 4.470 -0.052 0.000 0.225 153 S C 0.877 175.507 174.600 0.051 0.000 1.027 153 S CA 0.819 59.049 58.200 0.050 0.000 0.965 153 S CB -0.469 62.754 63.200 0.037 0.000 0.812 153 S HN 0.446 nan 8.310 nan 0.000 0.482 154 V N -0.476 119.452 119.914 0.023 0.000 3.074 154 V HA 0.684 4.773 4.120 -0.052 0.000 0.314 154 V C -0.180 175.877 176.094 -0.062 0.000 1.117 154 V CA -1.514 60.723 62.300 -0.105 0.000 1.014 154 V CB 1.106 32.686 31.823 -0.405 0.000 1.057 154 V HN 0.268 nan 8.190 nan 0.000 0.438 155 L N 2.663 123.761 121.223 -0.208 0.000 2.615 155 L HA 0.210 4.519 4.340 -0.052 0.000 0.284 155 L C 0.207 176.859 176.870 -0.364 0.000 1.237 155 L CA 1.302 55.765 54.840 -0.629 0.000 0.905 155 L CB -0.194 41.449 42.059 -0.694 0.000 1.149 155 L HN 0.849 nan 8.230 nan 0.000 0.499 156 Q N 3.731 123.334 119.800 -0.327 0.000 2.248 156 Q HA 0.651 4.960 4.340 -0.052 0.000 0.263 156 Q C -1.162 174.744 176.000 -0.156 0.000 1.007 156 Q CA -0.576 55.129 55.803 -0.162 0.000 0.877 156 Q CB 2.330 31.017 28.738 -0.084 0.000 1.315 156 Q HN 0.583 nan 8.270 nan 0.000 0.454 157 V N 0.940 120.804 119.914 -0.083 0.000 2.808 157 V HA 0.695 4.784 4.120 -0.052 0.000 0.308 157 V C -1.638 174.451 176.094 -0.008 0.000 1.099 157 V CA -0.623 61.641 62.300 -0.061 0.000 0.920 157 V CB 2.352 34.130 31.823 -0.075 0.000 1.014 157 V HN 0.510 nan 8.190 nan 0.000 0.425 158 V N 6.220 126.144 119.914 0.016 0.000 2.851 158 V HA 0.652 4.740 4.120 -0.052 0.000 0.307 158 V C -1.085 175.044 176.094 0.059 0.000 1.129 158 V CA -0.685 61.650 62.300 0.059 0.000 0.932 158 V CB 2.650 34.528 31.823 0.092 0.000 1.024 158 V HN 0.991 nan 8.190 nan 0.000 0.426 159 N N 5.754 124.506 118.700 0.087 0.000 2.456 159 N HA 0.734 5.442 4.740 -0.052 0.000 0.288 159 N C -1.117 174.451 175.510 0.097 0.000 1.059 159 N CA -0.173 52.919 53.050 0.069 0.000 0.946 159 N CB 1.825 40.362 38.487 0.084 0.000 1.150 159 N HN 0.562 nan 8.380 nan 0.000 0.479 160 L N 2.292 123.531 121.223 0.028 0.000 2.422 160 L HA 0.537 4.846 4.340 -0.052 0.000 0.264 160 L C -2.427 174.397 176.870 -0.076 0.000 0.984 160 L CA -1.912 52.882 54.840 -0.078 0.000 0.819 160 L CB 3.052 45.150 42.059 0.066 0.000 1.330 160 L HN 0.290 nan 8.230 nan 0.000 0.410 161 P HA 0.237 nan 4.420 nan 0.000 0.279 161 P C -0.537 176.723 177.300 -0.067 0.000 1.239 161 P CA -0.180 62.836 63.100 -0.141 0.000 0.789 161 P CB 1.029 32.598 31.700 -0.218 0.000 0.933 162 I N 2.628 123.191 120.570 -0.011 0.000 2.533 162 I HA 0.081 4.220 4.170 -0.052 0.000 0.284 162 I C 0.583 176.624 176.117 -0.126 0.000 1.109 162 I CA -0.241 61.012 61.300 -0.079 0.000 1.412 162 I CB 0.717 38.630 38.000 -0.145 0.000 1.396 162 I HN 0.036 nan 8.210 nan 0.000 0.543 163 V N 6.282 126.086 119.914 -0.184 0.000 2.612 163 V HA 0.150 4.238 4.120 -0.052 0.000 0.301 163 V C -0.029 175.928 176.094 -0.228 0.000 1.046 163 V CA -0.825 61.315 62.300 -0.268 0.000 0.946 163 V CB 1.783 33.282 31.823 -0.539 0.000 1.003 163 V HN 0.663 nan 8.190 nan 0.000 0.459 164 E N 2.310 122.392 120.200 -0.196 0.000 2.502 164 E HA 0.025 4.344 4.350 -0.052 0.000 0.261 164 E C 0.998 177.521 176.600 -0.129 0.000 0.974 164 E CA 0.211 56.528 56.400 -0.138 0.000 0.936 164 E CB 0.278 29.916 29.700 -0.104 0.000 0.926 164 E HN 0.481 nan 8.360 nan 0.000 0.459 165 R N 3.911 124.365 120.500 -0.076 0.000 2.096 165 R HA -0.140 4.169 4.340 -0.052 0.000 0.240 165 R C -0.811 175.482 176.300 -0.012 0.000 1.139 165 R CA 1.681 57.763 56.100 -0.029 0.000 0.952 165 R CB -0.868 29.433 30.300 0.001 0.000 0.854 165 R HN 0.485 nan 8.270 nan 0.000 0.436 166 P HA -0.084 nan 4.420 nan 0.000 0.218 166 P C 1.059 178.360 177.300 0.001 0.000 1.149 166 P CA 0.930 64.033 63.100 0.005 0.000 0.817 166 P CB 0.098 31.799 31.700 0.001 0.000 0.785 167 V N -0.732 119.152 119.914 -0.049 0.000 2.453 167 V HA -0.242 3.847 4.120 -0.052 0.000 0.247 167 V C 2.531 178.583 176.094 -0.070 0.000 1.048 167 V CA 1.730 63.988 62.300 -0.070 0.000 1.049 167 V CB -1.571 30.149 31.823 -0.172 0.000 0.672 167 V HN 0.195 nan 8.190 nan 0.000 0.457 168 c N 0.289 118.818 118.600 -0.119 0.000 2.413 168 c HA -0.184 4.355 4.570 -0.052 0.000 0.278 168 c C 2.805 177.035 174.090 0.234 0.000 1.224 168 c CA 1.050 57.369 56.329 -0.016 0.000 1.732 168 c CB -1.045 41.421 42.510 -0.074 0.000 2.050 168 c HN 0.531 nan 8.230 nan 0.000 0.463 169 K N 0.685 121.191 120.400 0.177 0.000 2.044 169 K HA -0.189 4.100 4.320 -0.052 0.000 0.210 169 K C 1.277 177.964 176.600 0.146 0.000 1.049 169 K CA 1.765 58.153 56.287 0.168 0.000 0.927 169 K CB -0.547 32.018 32.500 0.108 0.000 0.713 169 K HN 0.484 nan 8.250 nan 0.000 0.443 170 D N 0.241 120.710 120.400 0.116 0.000 2.378 170 D HA -0.060 4.549 4.640 -0.052 0.000 0.227 170 D C 1.657 178.045 176.300 0.146 0.000 1.012 170 D CA 0.697 54.762 54.000 0.108 0.000 0.905 170 D CB 0.101 40.950 40.800 0.081 0.000 0.895 170 D HN 0.211 nan 8.370 nan 0.000 0.532 171 S N -1.699 114.126 115.700 0.209 0.000 2.548 171 S HA 0.077 4.516 4.470 -0.052 0.000 0.215 171 S C 0.856 175.597 174.600 0.234 0.000 0.976 171 S CA -0.060 58.298 58.200 0.262 0.000 0.908 171 S CB 0.567 64.033 63.200 0.443 0.000 0.781 171 S HN 0.070 nan 8.310 nan 0.000 0.519 172 T N -0.220 114.463 114.554 0.214 0.000 2.816 172 T HA 0.504 4.823 4.350 -0.052 0.000 0.299 172 T C -0.041 174.725 174.700 0.110 0.000 1.230 172 T CA -0.774 61.432 62.100 0.177 0.000 1.007 172 T CB 1.628 70.638 68.868 0.238 0.000 1.289 172 T HN 0.133 nan 8.240 nan 0.000 0.508 173 R N 0.631 121.171 120.500 0.065 0.000 2.254 173 R HA 0.267 4.576 4.340 -0.052 0.000 0.195 173 R C 0.552 176.841 176.300 -0.018 0.000 0.957 173 R CA -0.115 55.998 56.100 0.021 0.000 1.024 173 R CB 0.092 30.393 30.300 0.002 0.000 0.952 173 R HN 0.400 nan 8.270 nan 0.000 0.484 174 I N 1.839 122.382 120.570 -0.044 0.000 2.754 174 I HA -0.022 4.117 4.170 -0.052 0.000 0.285 174 I C 0.821 176.897 176.117 -0.068 0.000 1.166 174 I CA -0.350 60.865 61.300 -0.141 0.000 1.417 174 I CB 0.297 38.082 38.000 -0.358 0.000 1.382 174 I HN 0.004 nan 8.210 nan 0.000 0.588 175 R N 6.368 126.812 120.500 -0.093 0.000 2.248 175 R HA 0.359 4.667 4.340 -0.052 0.000 0.328 175 R C -0.315 175.990 176.300 0.008 0.000 1.067 175 R CA -0.454 55.627 56.100 -0.031 0.000 0.924 175 R CB 0.148 30.419 30.300 -0.049 0.000 1.013 175 R HN 0.630 nan 8.270 nan 0.000 0.454 176 I N 1.983 122.608 120.570 0.092 0.000 2.472 176 I HA 0.408 4.546 4.170 -0.052 0.000 0.290 176 I C -0.000 176.201 176.117 0.140 0.000 1.016 176 I CA -0.334 61.073 61.300 0.179 0.000 1.348 176 I CB 1.827 40.014 38.000 0.312 0.000 1.417 176 I HN 0.610 nan 8.210 nan 0.000 0.521 177 T N 0.510 115.153 114.554 0.149 0.000 2.919 177 T HA 0.375 4.693 4.350 -0.052 0.000 0.282 177 T C 0.493 175.268 174.700 0.126 0.000 1.020 177 T CA -0.567 61.595 62.100 0.102 0.000 0.994 177 T CB 1.320 70.227 68.868 0.064 0.000 1.180 177 T HN 0.611 nan 8.240 nan 0.000 0.566 178 D N 0.387 120.834 120.400 0.079 0.000 2.350 178 D HA -0.024 4.585 4.640 -0.052 0.000 0.216 178 D C 1.115 177.444 176.300 0.047 0.000 0.968 178 D CA 0.609 54.646 54.000 0.061 0.000 0.894 178 D CB -0.172 40.631 40.800 0.005 0.000 0.909 178 D HN 0.455 nan 8.370 nan 0.000 0.520 179 N N -0.109 118.635 118.700 0.073 0.000 2.383 179 N HA 0.065 4.773 4.740 -0.052 0.000 0.192 179 N C 0.179 175.835 175.510 0.245 0.000 1.141 179 N CA 0.244 53.358 53.050 0.107 0.000 0.851 179 N CB 0.510 39.019 38.487 0.037 0.000 0.976 179 N HN 0.280 nan 8.380 nan 0.000 0.465 180 M N 0.150 119.920 119.600 0.284 0.000 2.572 180 M HA 0.460 4.909 4.480 -0.052 0.000 0.299 180 M C -1.096 175.405 176.300 0.336 0.000 1.205 180 M CA -1.045 54.426 55.300 0.285 0.000 0.876 180 M CB 2.503 35.305 32.600 0.337 0.000 1.728 180 M HN -0.056 nan 8.290 nan 0.000 0.458 181 F N 0.116 120.127 119.950 0.101 0.000 2.650 181 F HA 0.929 5.425 4.527 -0.053 0.000 0.320 181 F C -1.009 174.635 175.800 -0.260 0.000 1.091 181 F CA -1.475 56.480 58.000 -0.075 0.000 0.962 181 F CB 0.954 39.850 39.000 -0.174 0.000 1.363 181 F HN 0.819 nan 8.300 nan 0.000 0.482 182 c N 1.568 120.019 118.600 -0.248 0.000 2.707 182 c HA 1.015 5.554 4.570 -0.052 0.000 0.313 182 c C -0.741 173.241 174.090 -0.179 0.000 1.209 182 c CA -0.120 55.870 56.329 -0.566 0.000 1.635 182 c CB 0.756 42.517 42.510 -1.249 0.000 2.206 182 c HN 1.570 nan 8.230 nan 0.000 0.485 183 A N 1.963 124.735 122.820 -0.080 0.000 2.488 183 A HA 0.742 5.031 4.320 -0.052 0.000 0.298 183 A C -1.402 176.260 177.584 0.130 0.000 1.044 183 A CA -0.437 51.608 52.037 0.014 0.000 0.693 183 A CB 0.620 19.613 19.000 -0.012 0.000 1.272 183 A HN 0.904 nan 8.150 nan 0.000 0.402 184 Y N 0.947 121.374 120.300 0.212 0.000 2.281 184 Y HA 0.303 4.821 4.550 -0.053 0.000 0.337 184 Y C 1.525 177.558 175.900 0.221 0.000 1.304 184 Y CA 0.184 58.393 58.100 0.182 0.000 1.465 184 Y CB 0.951 39.471 38.460 0.100 0.000 1.350 184 Y HN 0.728 nan 8.280 nan 0.000 0.575 185 K N 0.587 121.213 120.400 0.377 0.000 2.361 185 K HA 0.042 4.331 4.320 -0.052 0.000 0.194 185 K C -0.101 176.589 176.600 0.149 0.000 1.032 185 K CA -0.086 56.363 56.287 0.270 0.000 1.048 185 K CB 0.144 32.797 32.500 0.255 0.000 0.842 185 K HN 0.550 nan 8.250 nan 0.000 0.526 186 K N 2.176 122.431 120.400 -0.243 0.000 2.362 186 K HA -0.285 4.004 4.320 -0.052 0.000 0.241 186 K C -0.264 176.153 176.600 -0.304 0.000 1.168 186 K CA 1.172 57.228 56.287 -0.386 0.000 1.153 186 K CB -0.194 31.869 32.500 -0.729 0.000 0.650 186 K HN 0.319 nan 8.250 nan 0.000 0.383 187 R N 0.212 120.649 120.500 -0.104 0.000 3.041 187 R HA 0.786 5.094 4.340 -0.052 0.000 0.254 187 R C -0.492 175.942 176.300 0.224 0.000 1.244 187 R CA -0.650 55.538 56.100 0.146 0.000 1.023 187 R CB 1.368 31.713 30.300 0.075 0.000 1.332 187 R HN 1.259 nan 8.270 nan 0.000 0.463 188 G N 0.241 109.157 108.800 0.192 0.000 2.316 188 G HA2 0.314 4.242 3.960 -0.052 0.000 0.468 188 G HA3 0.314 4.242 3.960 -0.052 0.000 0.468 188 G C -2.140 172.851 174.900 0.152 0.000 1.523 188 G CA -0.127 45.075 45.100 0.170 0.000 0.972 188 G HN 0.775 nan 8.290 nan 0.000 0.667 189 D N -0.746 119.729 120.400 0.124 0.000 2.694 189 D HA 0.742 5.351 4.640 -0.052 0.000 0.260 189 D C 0.393 176.764 176.300 0.119 0.000 1.250 189 D CA 0.654 54.727 54.000 0.122 0.000 0.763 189 D CB 1.515 42.363 40.800 0.080 0.000 1.311 189 D HN 1.196 nan 8.370 nan 0.000 0.420 190 A N 0.065 122.964 122.820 0.132 0.000 2.267 190 A HA 0.735 5.024 4.320 -0.052 0.000 0.271 190 A C 0.090 177.722 177.584 0.081 0.000 1.131 190 A CA -0.006 52.101 52.037 0.116 0.000 0.818 190 A CB 0.508 19.583 19.000 0.126 0.000 1.118 190 A HN 0.750 nan 8.150 nan 0.000 0.501 191 c N -1.633 117.018 118.600 0.085 0.000 3.284 191 c HA 0.554 5.092 4.570 -0.052 0.000 0.348 191 c C -0.559 173.590 174.090 0.097 0.000 1.448 191 c CA -0.218 56.159 56.329 0.080 0.000 1.223 191 c CB 0.798 43.352 42.510 0.074 0.000 1.588 191 c HN 1.208 nan 8.230 nan 0.000 0.451 192 E N 0.793 121.050 120.200 0.094 0.000 2.529 192 E HA 0.393 4.712 4.350 -0.052 0.000 0.259 192 E C 0.926 177.594 176.600 0.115 0.000 0.966 192 E CA 1.539 58.003 56.400 0.107 0.000 0.937 192 E CB 0.058 29.811 29.700 0.088 0.000 0.923 192 E HN 1.947 nan 8.360 nan 0.000 0.468 193 G N 3.951 112.830 108.800 0.133 0.000 2.213 193 G HA2 -0.256 3.673 3.960 -0.052 0.000 0.236 193 G HA3 -0.256 3.673 3.960 -0.052 0.000 0.236 193 G C 0.667 175.667 174.900 0.168 0.000 0.991 193 G CA 0.225 45.410 45.100 0.143 0.000 0.629 193 G HN 0.619 nan 8.290 nan 0.000 0.517 194 D N 1.121 121.612 120.400 0.151 0.000 2.323 194 D HA 0.177 4.785 4.640 -0.052 0.000 0.209 194 D C 1.491 177.881 176.300 0.151 0.000 0.973 194 D CA 0.814 54.901 54.000 0.145 0.000 0.874 194 D CB -0.007 40.867 40.800 0.124 0.000 0.930 194 D HN 0.394 nan 8.370 nan 0.000 0.521 195 S N -0.371 115.424 115.700 0.158 0.000 2.571 195 S HA 0.226 4.665 4.470 -0.052 0.000 0.298 195 S C 1.608 176.257 174.600 0.080 0.000 1.280 195 S CA 0.851 59.143 58.200 0.153 0.000 1.052 195 S CB 0.645 63.963 63.200 0.196 0.000 0.799 195 S HN 0.477 nan 8.310 nan 0.000 0.501 196 G N 1.850 110.687 108.800 0.062 0.000 2.184 196 G HA2 -0.211 3.718 3.960 -0.052 0.000 0.264 196 G HA3 -0.211 3.718 3.960 -0.052 0.000 0.264 196 G C 0.421 175.406 174.900 0.140 0.000 0.975 196 G CA 0.129 45.269 45.100 0.067 0.000 0.642 196 G HN 1.145 nan 8.290 nan 0.000 0.536 197 G N 0.161 109.060 108.800 0.164 0.000 2.580 197 G HA2 0.654 4.582 3.960 -0.052 0.000 0.278 197 G HA3 0.654 4.582 3.960 -0.052 0.000 0.278 197 G C -2.305 172.727 174.900 0.219 0.000 1.212 197 G CA -0.523 44.684 45.100 0.178 0.000 0.939 197 G HN 0.296 nan 8.290 nan 0.000 0.513 198 P HA 0.272 nan 4.420 nan 0.000 0.294 198 P C -1.284 176.162 177.300 0.245 0.000 1.294 198 P CA -0.646 62.592 63.100 0.230 0.000 0.827 198 P CB 1.359 33.176 31.700 0.196 0.000 0.992 199 F N 5.215 125.243 119.950 0.131 0.000 2.377 199 F HA 0.311 4.807 4.527 -0.052 0.000 0.360 199 F C -0.027 175.829 175.800 0.093 0.000 1.147 199 F CA -0.367 57.662 58.000 0.048 0.000 1.170 199 F CB 0.247 39.189 39.000 -0.096 0.000 1.339 199 F HN 0.132 nan 8.300 nan 0.000 0.552 200 V N 4.067 123.865 119.914 -0.194 0.000 2.994 200 V HA 0.699 4.788 4.120 -0.052 0.000 0.318 200 V C -0.511 175.581 176.094 -0.004 0.000 1.085 200 V CA -0.952 61.352 62.300 0.008 0.000 0.998 200 V CB 2.076 33.967 31.823 0.113 0.000 1.063 200 V HN 0.739 nan 8.190 nan 0.000 0.447 201 M N 2.186 121.870 119.600 0.139 0.000 2.501 201 M HA 0.519 4.968 4.480 -0.052 0.000 0.293 201 M C -0.842 175.359 176.300 -0.164 0.000 1.192 201 M CA -0.539 54.773 55.300 0.021 0.000 0.886 201 M CB 2.729 35.322 32.600 -0.012 0.000 1.710 201 M HN 0.759 nan 8.290 nan 0.000 0.457 202 K N 1.230 121.260 120.400 -0.616 0.000 2.253 202 K HA 0.361 4.649 4.320 -0.052 0.000 0.277 202 K C 0.194 176.529 176.600 -0.441 0.000 1.053 202 K CA -0.115 55.574 56.287 -0.998 0.000 0.892 202 K CB 1.480 33.026 32.500 -1.590 0.000 1.102 202 K HN 0.769 nan 8.250 nan 0.000 0.469 203 S N 3.763 119.328 115.700 -0.225 0.000 2.154 203 S HA -0.158 4.281 4.470 -0.052 0.000 0.154 203 S C 0.891 175.407 174.600 -0.140 0.000 1.392 203 S CA 1.286 59.435 58.200 -0.085 0.000 2.418 203 S CB -0.398 62.870 63.200 0.113 0.000 0.325 203 S HN 1.023 nan 8.310 nan 0.000 0.348 204 N N 0.478 119.172 118.700 -0.010 0.000 2.231 204 N HA -0.395 4.314 4.740 -0.052 0.000 0.232 204 N C -0.084 175.411 175.510 -0.024 0.000 1.357 204 N CA 1.287 54.338 53.050 0.002 0.000 0.795 204 N CB -1.982 36.531 38.487 0.042 0.000 1.266 204 N HN 0.749 nan 8.380 nan 0.000 0.616 205 N N -1.332 117.328 118.700 -0.067 0.000 2.693 205 N HA -0.221 4.488 4.740 -0.052 0.000 0.249 205 N C -0.764 174.649 175.510 -0.162 0.000 1.119 205 N CA 1.183 54.155 53.050 -0.129 0.000 0.717 205 N CB -0.557 37.881 38.487 -0.081 0.000 1.071 205 N HN 0.560 nan 8.380 nan 0.000 0.555 206 R N -0.574 119.833 120.500 -0.155 0.000 2.536 206 R HA 0.368 4.677 4.340 -0.052 0.000 0.279 206 R C -0.519 175.543 176.300 -0.397 0.000 1.001 206 R CA -0.576 55.394 56.100 -0.216 0.000 1.027 206 R CB 0.704 30.845 30.300 -0.265 0.000 1.096 206 R HN 0.118 nan 8.270 nan 0.000 0.502 207 W N 1.515 122.625 121.300 -0.317 0.000 2.287 207 W HA 0.232 4.864 4.660 -0.046 0.000 0.313 207 W C -0.453 175.674 176.519 -0.652 0.000 1.267 207 W CA 0.153 57.275 57.345 -0.371 0.000 1.201 207 W CB 0.409 29.630 29.460 -0.398 0.000 1.196 207 W HN 0.384 nan 8.180 nan 0.000 0.536 208 Y N 1.255 121.527 120.300 -0.046 0.000 2.393 208 Y HA 0.207 4.726 4.550 -0.051 0.000 0.341 208 Y C 0.226 176.097 175.900 -0.048 0.000 0.988 208 Y CA -1.353 56.703 58.100 -0.073 0.000 1.078 208 Y CB 1.716 40.145 38.460 -0.050 0.000 1.203 208 Y HN 0.310 nan 8.280 nan 0.000 0.453 209 Q N 3.707 123.561 119.800 0.090 0.000 2.389 209 Q HA 0.173 4.482 4.340 -0.052 0.000 0.244 209 Q C 0.152 176.285 176.000 0.222 0.000 1.056 209 Q CA -0.328 55.540 55.803 0.108 0.000 0.908 209 Q CB 0.505 29.279 28.738 0.060 0.000 1.273 209 Q HN 0.752 nan 8.270 nan 0.000 0.471 210 M N 1.554 121.323 119.600 0.282 0.000 2.447 210 M HA 0.234 4.683 4.480 -0.052 0.000 0.264 210 M C 0.765 177.311 176.300 0.410 0.000 1.095 210 M CA 0.481 55.946 55.300 0.275 0.000 1.125 210 M CB -0.062 32.644 32.600 0.177 0.000 1.389 210 M HN 0.515 nan 8.290 nan 0.000 0.459 211 G N 0.273 109.383 108.800 0.518 0.000 2.690 211 G HA2 0.715 4.643 3.960 -0.052 0.000 0.291 211 G HA3 0.715 4.643 3.960 -0.052 0.000 0.291 211 G C -1.509 173.620 174.900 0.381 0.000 1.403 211 G CA -0.626 44.751 45.100 0.462 0.000 0.864 211 G HN 0.134 nan 8.290 nan 0.000 0.480 212 I N 0.737 121.494 120.570 0.313 0.000 2.436 212 I HA 0.267 4.406 4.170 -0.052 0.000 0.289 212 I C 0.074 176.367 176.117 0.294 0.000 1.010 212 I CA -1.065 60.408 61.300 0.287 0.000 1.098 212 I CB 2.293 40.421 38.000 0.212 0.000 1.266 212 I HN 0.146 nan 8.210 nan 0.000 0.434 213 V N 5.087 125.184 119.914 0.306 0.000 2.509 213 V HA -0.035 4.054 4.120 -0.052 0.000 0.297 213 V C 0.846 177.000 176.094 0.100 0.000 1.014 213 V CA 0.801 63.182 62.300 0.135 0.000 1.127 213 V CB 0.772 32.700 31.823 0.174 0.000 0.925 213 V HN 0.988 nan 8.190 nan 0.000 0.480 214 S N 4.821 120.511 115.700 -0.018 0.000 3.249 214 S HA 0.340 4.779 4.470 -0.052 0.000 0.237 214 S C -0.120 174.650 174.600 0.283 0.000 1.007 214 S CA 0.027 58.377 58.200 0.250 0.000 0.811 214 S CB 0.578 63.918 63.200 0.233 0.000 0.832 214 S HN 0.889 nan 8.310 nan 0.000 0.573 215 W N -0.024 121.231 121.300 -0.076 0.000 2.937 215 W HA 0.640 5.268 4.660 -0.053 0.000 0.360 215 W C -0.572 175.938 176.519 -0.014 0.000 1.215 215 W CA -0.535 56.758 57.345 -0.086 0.000 1.183 215 W CB 0.318 29.689 29.460 -0.148 0.000 1.458 215 W HN 0.509 nan 8.180 nan 0.000 0.574 216 G N 0.433 109.397 108.800 0.274 0.000 2.550 216 G HA2 0.508 4.437 3.960 -0.052 0.000 0.293 216 G HA3 0.508 4.437 3.960 -0.052 0.000 0.293 216 G C -2.070 173.001 174.900 0.284 0.000 1.402 216 G CA -0.838 44.378 45.100 0.193 0.000 0.784 216 G HN 0.483 nan 8.290 nan 0.000 0.482 220 c N 0.995 119.619 118.600 0.040 0.000 3.163 220 c HA 0.791 5.329 4.570 -0.052 0.000 0.228 220 c C 0.173 174.281 174.090 0.030 0.000 1.593 220 c CA -0.665 55.687 56.329 0.040 0.000 1.489 220 c CB -1.755 40.784 42.510 0.048 0.000 2.294 220 c HN 0.585 nan 8.230 nan 0.000 0.508 221 R N 0.064 120.548 120.500 -0.026 0.000 3.513 221 R HA 0.110 4.419 4.340 -0.052 0.000 0.243 221 R C -2.012 174.239 176.300 -0.083 0.000 1.033 221 R CA -0.653 55.426 56.100 -0.034 0.000 1.083 221 R CB 0.798 31.088 30.300 -0.017 0.000 1.246 221 R HN 0.273 nan 8.270 nan 0.000 0.526 222 D N 0.338 120.703 120.400 -0.059 0.000 2.472 222 D HA 0.249 4.858 4.640 -0.052 0.000 0.237 222 D C 1.372 177.605 176.300 -0.112 0.000 1.141 222 D CA 2.469 56.422 54.000 -0.078 0.000 0.875 222 D CB 0.587 41.369 40.800 -0.029 0.000 1.192 222 D HN 0.725 nan 8.370 nan 0.000 0.450 223 G N 1.513 110.206 108.800 -0.179 0.000 2.196 223 G HA2 -0.309 3.619 3.960 -0.052 0.000 0.268 223 G HA3 -0.309 3.619 3.960 -0.052 0.000 0.268 223 G C 0.174 174.920 174.900 -0.257 0.000 0.975 223 G CA 0.369 45.377 45.100 -0.153 0.000 0.648 223 G HN 0.450 nan 8.290 nan 0.000 0.538 224 K N -0.460 119.726 120.400 -0.357 0.000 2.118 224 K HA 0.679 4.967 4.320 -0.052 0.000 0.254 224 K C -0.852 175.389 176.600 -0.597 0.000 0.961 224 K CA -0.560 55.568 56.287 -0.264 0.000 0.876 224 K CB 1.554 34.016 32.500 -0.063 0.000 1.077 224 K HN 0.224 nan 8.250 nan 0.000 0.440 225 Y N -1.205 119.105 120.300 0.016 0.000 2.545 225 Y HA 0.385 4.903 4.550 -0.053 0.000 0.348 225 Y C 0.718 176.498 175.900 -0.200 0.000 1.002 225 Y CA -1.058 56.975 58.100 -0.112 0.000 1.039 225 Y CB 1.992 40.314 38.460 -0.230 0.000 1.271 225 Y HN 0.717 nan 8.280 nan 0.000 0.467 226 G N 1.028 109.779 108.800 -0.083 0.000 2.420 226 G HA2 0.492 4.420 3.960 -0.052 0.000 0.284 226 G HA3 0.492 4.420 3.960 -0.052 0.000 0.284 226 G C -1.518 172.967 174.900 -0.692 0.000 1.177 226 G CA -0.197 44.738 45.100 -0.274 0.000 0.841 226 G HN 0.337 nan 8.290 nan 0.000 0.527 227 F N -0.022 119.323 119.950 -1.008 0.000 2.480 227 F HA 0.572 5.068 4.527 -0.053 0.000 0.329 227 F C -0.468 174.582 175.800 -1.250 0.000 1.091 227 F CA -0.404 56.935 58.000 -1.102 0.000 0.972 227 F CB 2.143 40.119 39.000 -1.707 0.000 1.150 227 F HN 0.323 nan 8.300 nan 0.000 0.467 228 Y N -0.081 119.830 120.300 -0.649 0.000 2.462 228 Y HA 0.387 4.905 4.550 -0.054 0.000 0.346 228 Y C 0.131 175.762 175.900 -0.448 0.000 0.976 228 Y CA -1.355 56.339 58.100 -0.677 0.000 1.044 228 Y CB 1.721 39.359 38.460 -1.369 0.000 1.230 228 Y HN 0.421 nan 8.280 nan 0.000 0.455 229 T N 2.732 117.286 114.554 0.001 0.000 2.888 229 T HA -0.062 4.257 4.350 -0.052 0.000 0.301 229 T C -0.144 174.683 174.700 0.213 0.000 1.001 229 T CA 0.002 62.175 62.100 0.122 0.000 1.147 229 T CB -0.154 68.810 68.868 0.159 0.000 0.931 229 T HN 0.464 nan 8.240 nan 0.000 0.541 230 H N 4.317 123.512 119.070 0.208 0.000 3.157 230 H HA 0.165 4.690 4.556 -0.052 0.000 0.260 230 H C 0.976 176.458 175.328 0.257 0.000 1.232 230 H CA -0.593 55.660 56.048 0.340 0.000 1.488 230 H CB -0.124 29.819 29.762 0.302 0.000 1.548 230 H HN 0.393 nan 8.280 nan 0.000 0.487 231 V N 5.862 126.038 119.914 0.436 0.000 2.343 231 V HA -0.274 3.815 4.120 -0.052 0.000 0.247 231 V C 2.226 178.528 176.094 0.348 0.000 1.051 231 V CA 1.738 64.243 62.300 0.342 0.000 1.036 231 V CB -0.902 31.100 31.823 0.297 0.000 0.654 231 V HN 0.594 nan 8.190 nan 0.000 0.451 232 F N 1.263 121.414 119.950 0.335 0.000 2.161 232 F HA -0.164 4.331 4.527 -0.053 0.000 0.300 232 F C 2.551 178.456 175.800 0.173 0.000 1.089 232 F CA 1.551 59.693 58.000 0.237 0.000 1.282 232 F CB -0.265 38.866 39.000 0.219 0.000 1.010 232 F HN -0.039 nan 8.300 nan 0.000 0.485 233 R N 0.459 120.987 120.500 0.047 0.000 2.127 233 R HA -0.073 4.236 4.340 -0.052 0.000 0.238 233 R C 1.686 177.896 176.300 -0.149 0.000 1.134 233 R CA 1.313 57.300 56.100 -0.188 0.000 0.975 233 R CB -0.855 29.316 30.300 -0.216 0.000 0.865 233 R HN 0.387 nan 8.270 nan 0.000 0.447 234 L N -0.077 121.132 121.223 -0.023 0.000 2.857 234 L HA 0.224 4.533 4.340 -0.052 0.000 0.249 234 L C 1.837 178.794 176.870 0.145 0.000 1.172 234 L CA -0.129 54.764 54.840 0.088 0.000 0.980 234 L CB 0.199 42.324 42.059 0.110 0.000 1.299 234 L HN -0.090 nan 8.230 nan 0.000 0.535 235 K N 1.086 121.452 120.400 -0.056 0.000 2.147 235 K HA -0.162 4.127 4.320 -0.052 0.000 0.205 235 K C 1.793 178.368 176.600 -0.041 0.000 1.049 235 K CA 1.342 57.604 56.287 -0.041 0.000 0.936 235 K CB 0.240 32.661 32.500 -0.132 0.000 0.722 235 K HN 0.082 nan 8.250 nan 0.000 0.446 236 K N -0.727 119.636 120.400 -0.061 0.000 2.211 236 K HA -0.144 4.144 4.320 -0.052 0.000 0.203 236 K C 1.420 178.046 176.600 0.042 0.000 1.050 236 K CA 1.362 57.633 56.287 -0.027 0.000 0.945 236 K CB -0.272 32.211 32.500 -0.029 0.000 0.732 236 K HN 0.360 nan 8.250 nan 0.000 0.451 237 W N 0.881 122.170 121.300 -0.019 0.000 2.418 237 W HA -0.009 4.619 4.660 -0.054 0.000 0.292 237 W C 1.319 177.816 176.519 -0.037 0.000 1.213 237 W CA 0.974 58.321 57.345 0.004 0.000 1.283 237 W CB -0.061 29.481 29.460 0.135 0.000 1.119 237 W HN -0.080 nan 8.180 nan 0.000 0.542 238 I N 0.568 121.088 120.570 -0.084 0.000 2.179 238 I HA -0.329 3.810 4.170 -0.052 0.000 0.242 238 I C 2.547 178.364 176.117 -0.500 0.000 1.088 238 I CA 1.595 62.646 61.300 -0.415 0.000 1.357 238 I CB -0.672 37.258 38.000 -0.116 0.000 1.051 238 I HN -0.011 nan 8.210 nan 0.000 0.409 239 Q N 1.081 120.700 119.800 -0.302 0.000 2.084 239 Q HA -0.205 4.104 4.340 -0.052 0.000 0.202 239 Q C 2.099 177.893 176.000 -0.344 0.000 0.978 239 Q CA 1.709 57.343 55.803 -0.281 0.000 0.844 239 Q CB -0.153 28.488 28.738 -0.162 0.000 0.898 239 Q HN 0.281 nan 8.270 nan 0.000 0.426 240 K N -0.813 119.384 120.400 -0.338 0.000 2.001 240 K HA -0.144 4.144 4.320 -0.052 0.000 0.214 240 K C 1.974 178.297 176.600 -0.461 0.000 1.050 240 K CA 1.701 57.789 56.287 -0.331 0.000 0.934 240 K CB -0.420 31.935 32.500 -0.242 0.000 0.718 240 K HN 0.095 nan 8.250 nan 0.000 0.443 241 V N 1.415 120.957 119.914 -0.619 0.000 2.380 241 V HA -0.269 3.820 4.120 -0.052 0.000 0.251 241 V C 2.210 177.956 176.094 -0.581 0.000 1.063 241 V CA 1.650 63.596 62.300 -0.590 0.000 1.055 241 V CB -0.317 30.937 31.823 -0.948 0.000 0.657 241 V HN 0.275 nan 8.190 nan 0.000 0.455 242 I N -0.343 119.807 120.570 -0.701 0.000 2.286 242 I HA -0.157 3.982 4.170 -0.052 0.000 0.245 242 I C 2.152 178.078 176.117 -0.319 0.000 1.104 242 I CA 1.419 62.318 61.300 -0.668 0.000 1.397 242 I CB -0.304 37.276 38.000 -0.700 0.000 1.072 242 I HN 0.290 nan 8.210 nan 0.000 0.417 243 D N 0.522 120.734 120.400 -0.314 0.000 2.087 243 D HA -0.255 4.354 4.640 -0.052 0.000 0.192 243 D C 2.396 178.536 176.300 -0.268 0.000 0.993 243 D CA 1.926 55.788 54.000 -0.230 0.000 0.828 243 D CB -0.714 39.955 40.800 -0.217 0.000 0.968 243 D HN 0.417 nan 8.370 nan 0.000 0.448 244 Q N -0.101 119.415 119.800 -0.473 0.000 2.135 244 Q HA -0.025 4.284 4.340 -0.052 0.000 0.204 244 Q C 0.915 176.505 176.000 -0.683 0.000 0.981 244 Q CA 1.396 56.741 55.803 -0.763 0.000 0.856 244 Q CB -0.761 27.160 28.738 -1.361 0.000 0.902 244 Q HN 0.455 nan 8.270 nan 0.000 0.425 245 F N 0.000 119.939 119.950 -0.018 0.000 2.286 245 F HA 0.000 4.496 4.527 -0.052 0.000 0.279 245 F CA 0.000 58.068 58.000 0.113 0.000 1.383 245 F CB 0.000 39.098 39.000 0.163 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574