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 2h9g_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL SCAASGFSIG KSGIHWVRQA PGKGLEWVAV DATA SEQUENCE IPHDGNTAYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YCARRLALVM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.545 176.600 -0.092 0.000 1.382 1 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 1 E CB 0.000 29.715 29.700 0.025 0.000 0.812 2 V N 1.653 121.396 119.914 -0.285 0.000 2.509 2 V HA 0.480 4.599 4.120 -0.002 0.000 0.284 2 V C -0.387 175.578 176.094 -0.214 0.000 1.047 2 V CA -0.072 61.965 62.300 -0.438 0.000 0.952 2 V CB 1.185 32.232 31.823 -1.292 0.000 0.988 2 V HN 0.714 nan 8.190 nan 0.000 0.469 3 Q N 4.098 123.893 119.800 -0.008 0.000 2.268 3 Q HA 0.574 4.913 4.340 -0.002 0.000 0.266 3 Q C -1.900 174.170 176.000 0.116 0.000 1.006 3 Q CA -0.249 55.605 55.803 0.086 0.000 0.824 3 Q CB 1.803 30.579 28.738 0.064 0.000 1.306 3 Q HN 0.727 nan 8.270 nan 0.000 0.424 4 L N 3.676 124.984 121.223 0.142 0.000 2.322 4 L HA 0.786 5.125 4.340 -0.002 0.000 0.281 4 L C -0.866 176.054 176.870 0.083 0.000 1.014 4 L CA -1.244 53.657 54.840 0.100 0.000 0.815 4 L CB 1.960 44.077 42.059 0.095 0.000 1.247 4 L HN 0.419 nan 8.230 nan 0.000 0.421 5 V N 2.268 122.210 119.914 0.048 0.000 2.483 5 V HA 0.293 4.411 4.120 -0.002 0.000 0.297 5 V C -0.468 175.662 176.094 0.061 0.000 1.027 5 V CA -0.798 61.539 62.300 0.061 0.000 0.855 5 V CB 1.939 33.791 31.823 0.049 0.000 0.995 5 V HN 0.665 nan 8.190 nan 0.000 0.424 6 E N 2.658 122.918 120.200 0.099 0.000 2.283 6 E HA 0.637 4.985 4.350 -0.002 0.000 0.278 6 E C 0.022 176.698 176.600 0.128 0.000 1.027 6 E CA -0.098 56.395 56.400 0.156 0.000 0.843 6 E CB 1.427 31.255 29.700 0.214 0.000 1.062 6 E HN 0.854 nan 8.360 nan 0.000 0.401 7 S N 0.508 116.290 115.700 0.136 0.000 2.661 7 S HA 0.793 5.262 4.470 -0.002 0.000 0.285 7 S C 0.705 175.340 174.600 0.058 0.000 1.138 7 S CA -0.398 57.851 58.200 0.082 0.000 0.855 7 S CB 1.780 65.017 63.200 0.062 0.000 1.136 7 S HN 0.900 nan 8.310 nan 0.000 0.484 8 G N -0.492 108.317 108.800 0.015 0.000 2.179 8 G HA2 0.015 3.974 3.960 -0.002 0.000 0.220 8 G HA3 0.015 3.974 3.960 -0.002 0.000 0.220 8 G C 0.612 175.473 174.900 -0.065 0.000 0.990 8 G CA -0.031 45.053 45.100 -0.026 0.000 0.646 8 G HN 1.452 nan 8.290 nan 0.000 0.517 9 G N -0.247 108.523 108.800 -0.050 0.000 2.636 9 G HA2 0.715 4.674 3.960 -0.002 0.000 0.246 9 G HA3 0.715 4.674 3.960 -0.002 0.000 0.246 9 G C 0.577 175.442 174.900 -0.058 0.000 1.216 9 G CA 0.855 45.917 45.100 -0.064 0.000 0.854 9 G HN 1.686 nan 8.290 nan 0.000 0.572 10 G N -1.156 107.609 108.800 -0.058 0.000 2.315 10 G HA2 0.478 4.437 3.960 -0.002 0.000 0.294 10 G HA3 0.478 4.437 3.960 -0.002 0.000 0.294 10 G C -1.823 173.055 174.900 -0.037 0.000 1.300 10 G CA -0.774 44.295 45.100 -0.050 0.000 0.843 10 G HN 1.098 nan 8.290 nan 0.000 0.527 11 L N 1.245 122.451 121.223 -0.028 0.000 2.265 11 L HA 0.748 5.086 4.340 -0.002 0.000 0.288 11 L C 0.374 177.259 176.870 0.024 0.000 1.058 11 L CA -0.594 54.251 54.840 0.008 0.000 0.809 11 L CB 0.882 42.947 42.059 0.011 0.000 1.179 11 L HN 1.036 nan 8.230 nan 0.000 0.429 12 V N 2.069 122.005 119.914 0.037 0.000 3.126 12 V HA 0.634 4.753 4.120 -0.002 0.000 0.314 12 V C -0.341 175.787 176.094 0.056 0.000 1.138 12 V CA -1.054 61.263 62.300 0.029 0.000 1.034 12 V CB 1.680 33.498 31.823 -0.009 0.000 1.075 12 V HN 0.696 nan 8.190 nan 0.000 0.442 13 Q N 0.801 120.625 119.800 0.041 0.000 2.306 13 Q HA 0.407 4.746 4.340 -0.002 0.000 0.241 13 Q C -2.540 173.483 176.000 0.038 0.000 0.948 13 Q CA -1.727 54.102 55.803 0.044 0.000 0.886 13 Q CB 0.878 29.634 28.738 0.030 0.000 1.227 13 Q HN 0.553 nan 8.270 nan 0.000 0.457 14 P HA -0.021 nan 4.420 nan 0.000 0.263 14 P C 0.563 177.879 177.300 0.026 0.000 1.195 14 P CA 1.136 64.259 63.100 0.038 0.000 0.762 14 P CB 0.257 31.978 31.700 0.035 0.000 0.799 15 G N 2.091 110.906 108.800 0.026 0.000 2.258 15 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.233 15 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.233 15 G C 0.674 175.577 174.900 0.005 0.000 1.006 15 G CA -0.139 44.970 45.100 0.015 0.000 0.620 15 G HN 0.865 nan 8.290 nan 0.000 0.511 16 G N -0.195 108.606 108.800 0.002 0.000 2.588 16 G HA2 0.553 4.511 3.960 -0.002 0.000 0.278 16 G HA3 0.553 4.511 3.960 -0.002 0.000 0.278 16 G C -0.037 174.840 174.900 -0.038 0.000 1.307 16 G CA 0.853 45.943 45.100 -0.016 0.000 1.016 16 G HN 0.982 nan 8.290 nan 0.000 0.503 17 S N -1.435 114.228 115.700 -0.063 0.000 2.568 17 S HA 0.682 5.151 4.470 -0.002 0.000 0.293 17 S C -1.391 173.129 174.600 -0.134 0.000 1.089 17 S CA -0.366 57.772 58.200 -0.104 0.000 0.945 17 S CB 1.783 64.926 63.200 -0.094 0.000 1.077 17 S HN 0.436 nan 8.310 nan 0.000 0.485 18 L N 2.191 123.292 121.223 -0.204 0.000 2.482 18 L HA 0.561 4.900 4.340 -0.002 0.000 0.263 18 L C -0.770 175.932 176.870 -0.280 0.000 0.957 18 L CA -0.313 54.393 54.840 -0.223 0.000 0.836 18 L CB 1.999 43.908 42.059 -0.250 0.000 1.324 18 L HN 0.702 nan 8.230 nan 0.000 0.406 19 R N 4.363 124.734 120.500 -0.215 0.000 2.310 19 R HA 0.712 5.050 4.340 -0.002 0.000 0.324 19 R C -1.473 174.723 176.300 -0.175 0.000 0.955 19 R CA -0.483 55.494 56.100 -0.206 0.000 0.830 19 R CB 0.689 30.905 30.300 -0.140 0.000 1.154 19 R HN 0.667 nan 8.270 nan 0.000 0.458 20 L N 3.006 124.067 121.223 -0.270 0.000 2.357 20 L HA 0.462 4.801 4.340 -0.002 0.000 0.273 20 L C -0.178 176.710 176.870 0.030 0.000 1.080 20 L CA -0.627 54.087 54.840 -0.210 0.000 0.803 20 L CB 1.884 43.601 42.059 -0.569 0.000 1.174 20 L HN 0.694 nan 8.230 nan 0.000 0.443 21 S N 0.634 116.448 115.700 0.190 0.000 2.566 21 S HA 0.469 4.938 4.470 -0.002 0.000 0.298 21 S C -0.961 173.800 174.600 0.269 0.000 1.083 21 S CA -0.656 57.684 58.200 0.234 0.000 0.978 21 S CB 2.098 65.418 63.200 0.201 0.000 1.073 21 S HN 0.723 nan 8.310 nan 0.000 0.491 22 C N 2.843 122.206 119.300 0.105 0.000 2.455 22 C HA 0.773 5.232 4.460 -0.002 0.000 0.321 22 C C 0.179 175.102 174.990 -0.111 0.000 1.102 22 C CA -0.517 58.492 59.018 -0.016 0.000 1.413 22 C CB -1.357 26.244 27.740 -0.231 0.000 1.952 22 C HN 0.981 nan 8.230 nan 0.000 0.428 23 A N 4.782 127.563 122.820 -0.065 0.000 2.347 23 A HA 0.710 5.028 4.320 -0.002 0.000 0.287 23 A C 0.499 178.031 177.584 -0.088 0.000 1.199 23 A CA 0.281 52.268 52.037 -0.083 0.000 0.851 23 A CB 0.292 19.269 19.000 -0.038 0.000 1.118 23 A HN 1.742 nan 8.150 nan 0.000 0.525 24 A N 2.787 125.512 122.820 -0.158 0.000 2.306 24 A HA 0.759 5.078 4.320 -0.002 0.000 0.314 24 A C 0.254 177.711 177.584 -0.211 0.000 1.164 24 A CA -0.335 51.577 52.037 -0.209 0.000 0.822 24 A CB 0.640 19.339 19.000 -0.503 0.000 1.130 24 A HN 0.948 nan 8.150 nan 0.000 0.496 25 S N -0.422 115.203 115.700 -0.125 0.000 2.546 25 S HA 0.687 5.156 4.470 -0.002 0.000 0.274 25 S C 0.650 175.245 174.600 -0.009 0.000 1.121 25 S CA 0.113 58.261 58.200 -0.087 0.000 0.887 25 S CB 1.736 64.914 63.200 -0.035 0.000 1.094 25 S HN 2.340 nan 8.310 nan 0.000 0.474 26 G N 0.976 109.764 108.800 -0.021 0.000 2.176 26 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.253 26 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.253 26 G C -0.199 174.782 174.900 0.135 0.000 0.979 26 G CA 0.816 45.936 45.100 0.034 0.000 0.641 26 G HN 1.417 nan 8.290 nan 0.000 0.530 27 F N -0.942 118.945 119.950 -0.105 0.000 2.741 27 F HA 0.819 5.346 4.527 0.000 0.000 0.313 27 F C -0.453 175.307 175.800 -0.066 0.000 1.153 27 F CA -1.180 56.767 58.000 -0.087 0.000 0.931 27 F CB 0.820 39.755 39.000 -0.107 0.000 1.335 27 F HN 0.067 nan 8.300 nan 0.000 0.460 28 S N 2.197 117.836 115.700 -0.102 0.000 2.475 28 S HA 0.378 4.847 4.470 -0.002 0.000 0.281 28 S C 1.004 175.498 174.600 -0.176 0.000 1.198 28 S CA -0.614 57.469 58.200 -0.195 0.000 1.063 28 S CB 1.127 64.299 63.200 -0.047 0.000 0.972 28 S HN 0.788 nan 8.310 nan 0.000 0.486 29 I N 3.405 123.782 120.570 -0.320 0.000 2.394 29 I HA -0.067 4.102 4.170 -0.002 0.000 0.251 29 I C 2.085 178.196 176.117 -0.010 0.000 1.136 29 I CA 1.064 62.279 61.300 -0.142 0.000 1.425 29 I CB -0.344 37.536 38.000 -0.200 0.000 1.079 29 I HN 0.818 nan 8.210 nan 0.000 0.425 30 G N 0.494 109.283 108.800 -0.018 0.000 2.470 30 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.220 30 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.220 30 G C 1.576 176.512 174.900 0.060 0.000 1.121 30 G CA 0.365 45.488 45.100 0.038 0.000 0.766 30 G HN 0.367 nan 8.290 nan 0.000 0.553 31 K N 0.102 120.532 120.400 0.050 0.000 2.404 31 K HA 0.172 4.490 4.320 -0.002 0.000 0.194 31 K C 1.285 177.924 176.600 0.066 0.000 1.023 31 K CA 0.686 57.000 56.287 0.045 0.000 1.094 31 K CB 0.398 32.929 32.500 0.052 0.000 0.841 31 K HN 0.471 nan 8.250 nan 0.000 0.523 32 S N -1.372 114.389 115.700 0.101 0.000 4.340 32 S HA 0.594 5.063 4.470 -0.002 0.000 0.177 32 S C 0.307 174.956 174.600 0.080 0.000 1.243 32 S CA -0.116 58.142 58.200 0.096 0.000 1.127 32 S CB 1.298 64.581 63.200 0.138 0.000 2.035 32 S HN 0.217 nan 8.310 nan 0.000 0.741 33 G N 0.220 109.082 108.800 0.104 0.000 2.320 33 G HA2 0.479 4.438 3.960 -0.002 0.000 0.297 33 G HA3 0.479 4.438 3.960 -0.002 0.000 0.297 33 G C -2.318 172.581 174.900 -0.001 0.000 1.344 33 G CA -0.628 44.486 45.100 0.022 0.000 0.851 33 G HN 0.745 nan 8.290 nan 0.000 0.567 34 I N 0.703 121.203 120.570 -0.116 0.000 2.686 34 I HA 0.401 4.570 4.170 -0.002 0.000 0.295 34 I C -0.611 175.319 176.117 -0.311 0.000 1.114 34 I CA -0.923 60.273 61.300 -0.175 0.000 1.038 34 I CB 2.477 40.368 38.000 -0.182 0.000 1.238 34 I HN 0.488 nan 8.210 nan 0.000 0.420 35 H N 3.367 122.302 119.070 -0.224 0.000 2.567 35 H HA 0.337 4.892 4.556 -0.002 0.000 0.345 35 H C -1.541 173.528 175.328 -0.433 0.000 1.169 35 H CA -0.332 55.610 56.048 -0.176 0.000 1.227 35 H CB 1.952 31.674 29.762 -0.067 0.000 1.607 35 H HN 0.454 nan 8.280 nan 0.000 0.534 36 W N 1.052 122.327 121.300 -0.041 0.000 2.656 36 W HA 0.481 5.139 4.660 -0.004 0.000 0.327 36 W C -0.889 175.586 176.519 -0.073 0.000 1.041 36 W CA -0.476 56.852 57.345 -0.027 0.000 1.229 36 W CB 1.632 31.104 29.460 0.019 0.000 1.397 36 W HN 0.140 nan 8.180 nan 0.000 0.479 37 V N 3.914 123.987 119.914 0.265 0.000 2.841 37 V HA 0.622 4.740 4.120 -0.002 0.000 0.310 37 V C -0.332 175.929 176.094 0.278 0.000 1.090 37 V CA -1.365 61.080 62.300 0.242 0.000 0.930 37 V CB 1.986 33.943 31.823 0.224 0.000 1.014 37 V HN 0.590 nan 8.190 nan 0.000 0.425 38 R N 2.838 123.407 120.500 0.114 0.000 2.854 38 R HA 0.828 5.167 4.340 -0.002 0.000 0.271 38 R C -1.176 175.143 176.300 0.031 0.000 0.994 38 R CA -0.918 55.098 56.100 -0.140 0.000 0.945 38 R CB 2.496 32.373 30.300 -0.705 0.000 1.194 38 R HN 0.671 nan 8.270 nan 0.000 0.476 39 Q N 1.795 121.597 119.800 0.003 0.000 2.294 39 Q HA 0.448 4.787 4.340 -0.002 0.000 0.264 39 Q C -1.324 174.693 176.000 0.028 0.000 0.992 39 Q CA -0.537 55.319 55.803 0.089 0.000 0.747 39 Q CB 2.158 31.028 28.738 0.221 0.000 1.262 39 Q HN 0.849 nan 8.270 nan 0.000 0.452 40 A N 4.969 127.810 122.820 0.034 0.000 2.462 40 A HA 0.403 4.721 4.320 -0.002 0.000 0.243 40 A C -2.256 175.367 177.584 0.065 0.000 1.076 40 A CA -0.984 51.081 52.037 0.046 0.000 0.773 40 A CB -0.212 18.821 19.000 0.055 0.000 1.010 40 A HN 0.582 nan 8.150 nan 0.000 0.493 41 P HA 0.173 nan 4.420 nan 0.000 0.258 41 P C 1.018 178.369 177.300 0.085 0.000 1.172 41 P CA 2.072 65.222 63.100 0.084 0.000 0.762 41 P CB 0.322 32.084 31.700 0.104 0.000 0.764 42 G N 1.897 110.743 108.800 0.077 0.000 2.179 42 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.260 42 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.260 42 G C 0.229 175.166 174.900 0.061 0.000 0.977 42 G CA -0.050 45.092 45.100 0.070 0.000 0.641 42 G HN 0.513 nan 8.290 nan 0.000 0.533 43 K N -0.060 120.378 120.400 0.063 0.000 2.331 43 K HA 0.663 4.982 4.320 -0.002 0.000 0.238 43 K C 1.075 177.713 176.600 0.062 0.000 1.058 43 K CA -0.255 56.067 56.287 0.058 0.000 0.871 43 K CB 1.355 33.891 32.500 0.059 0.000 1.292 43 K HN 0.229 nan 8.250 nan 0.000 0.470 44 G N 0.260 109.096 108.800 0.059 0.000 2.485 44 G HA2 0.386 4.345 3.960 -0.002 0.000 0.260 44 G HA3 0.386 4.345 3.960 -0.002 0.000 0.260 44 G C -0.490 174.465 174.900 0.092 0.000 1.459 44 G CA -0.598 44.540 45.100 0.063 0.000 1.060 44 G HN 0.307 nan 8.290 nan 0.000 0.546 45 L N -0.141 121.146 121.223 0.107 0.000 2.296 45 L HA 0.467 4.806 4.340 -0.002 0.000 0.286 45 L C -0.162 176.811 176.870 0.173 0.000 1.023 45 L CA -0.365 54.574 54.840 0.165 0.000 0.812 45 L CB 1.926 44.102 42.059 0.195 0.000 1.223 45 L HN 0.551 nan 8.230 nan 0.000 0.421 46 E N 2.769 123.078 120.200 0.183 0.000 2.185 46 E HA 0.138 4.487 4.350 -0.002 0.000 0.261 46 E C -1.325 175.430 176.600 0.259 0.000 0.879 46 E CA -0.802 55.714 56.400 0.193 0.000 0.756 46 E CB 1.215 30.989 29.700 0.124 0.000 1.152 46 E HN 0.487 nan 8.360 nan 0.000 0.416 47 W N 5.698 127.068 121.300 0.117 0.000 2.223 47 W HA 0.111 4.770 4.660 -0.002 0.000 0.334 47 W C 0.563 177.176 176.519 0.157 0.000 1.334 47 W CA 0.312 57.737 57.345 0.132 0.000 1.246 47 W CB 1.139 30.660 29.460 0.101 0.000 1.184 47 W HN 0.406 nan 8.180 nan 0.000 0.563 48 V N 3.743 123.380 119.914 -0.461 0.000 3.151 48 V HA 0.680 4.798 4.120 -0.002 0.000 0.241 48 V C 0.339 175.903 176.094 -0.883 0.000 1.173 48 V CA 0.816 62.885 62.300 -0.385 0.000 1.154 48 V CB -0.232 31.626 31.823 0.059 0.000 0.898 48 V HN 1.061 nan 8.190 nan 0.000 0.473 49 A N -0.966 121.076 122.820 -1.297 0.000 2.544 49 A HA 0.787 5.105 4.320 -0.002 0.000 0.291 49 A C -1.565 175.743 177.584 -0.461 0.000 1.055 49 A CA 0.237 51.705 52.037 -0.948 0.000 0.651 49 A CB 1.532 20.318 19.000 -0.358 0.000 1.296 49 A HN 1.199 nan 8.150 nan 0.000 0.431 50 V N 0.682 120.486 119.914 -0.183 0.000 3.120 50 V HA 0.818 4.936 4.120 -0.002 0.000 0.303 50 V C -1.037 174.993 176.094 -0.107 0.000 1.238 50 V CA 0.110 62.370 62.300 -0.067 0.000 1.008 50 V CB 1.973 33.839 31.823 0.072 0.000 1.064 50 V HN 1.399 nan 8.190 nan 0.000 0.434 51 I N 3.971 124.482 120.570 -0.098 0.000 3.722 51 I HA 0.701 4.870 4.170 -0.002 0.000 0.285 51 I C -2.402 173.692 176.117 -0.037 0.000 1.140 51 I CA -1.743 59.530 61.300 -0.045 0.000 1.178 51 I CB 2.959 40.964 38.000 0.008 0.000 1.359 51 I HN 0.605 nan 8.210 nan 0.000 0.456 52 P HA 0.176 nan 4.420 nan 0.000 0.507 52 P C 0.116 177.456 177.300 0.068 0.000 1.183 52 P CA -0.005 63.126 63.100 0.051 0.000 2.191 52 P CB 0.472 32.193 31.700 0.035 0.000 1.307 53 H N 2.163 121.239 119.070 0.011 0.000 2.353 53 H HA -0.105 4.449 4.556 -0.002 0.000 0.300 53 H C 0.808 176.145 175.328 0.015 0.000 1.090 53 H CA 2.567 58.622 56.048 0.012 0.000 1.327 53 H CB -0.023 29.746 29.762 0.013 0.000 1.383 53 H HN -0.015 nan 8.280 nan 0.000 0.508 54 D N -2.240 118.116 120.400 -0.074 0.000 2.540 54 D HA 0.152 4.791 4.640 -0.002 0.000 0.229 54 D C 1.458 177.741 176.300 -0.027 0.000 1.250 54 D CA 0.479 54.411 54.000 -0.112 0.000 0.817 54 D CB -0.262 40.517 40.800 -0.035 0.000 1.060 54 D HN 0.533 nan 8.370 nan 0.000 0.508 55 G N 0.880 109.680 108.800 0.001 0.000 2.189 55 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.267 55 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.267 55 G C 0.217 175.139 174.900 0.038 0.000 0.975 55 G CA 0.166 45.279 45.100 0.022 0.000 0.644 55 G HN 0.545 nan 8.290 nan 0.000 0.537 56 N N 1.413 120.137 118.700 0.038 0.000 2.513 56 N HA 0.467 5.205 4.740 -0.002 0.000 0.268 56 N C 0.603 176.132 175.510 0.032 0.000 1.180 56 N CA 1.188 54.265 53.050 0.045 0.000 0.948 56 N CB 0.767 39.283 38.487 0.049 0.000 1.083 56 N HN 0.627 nan 8.380 nan 0.000 0.455 57 T N -0.510 114.063 114.554 0.032 0.000 2.901 57 T HA 0.899 5.248 4.350 -0.002 0.000 0.293 57 T C -0.820 173.843 174.700 -0.062 0.000 1.084 57 T CA -0.958 61.111 62.100 -0.053 0.000 1.008 57 T CB 1.760 70.608 68.868 -0.033 0.000 1.170 57 T HN 0.535 nan 8.240 nan 0.000 0.509 58 A N 0.703 123.382 122.820 -0.236 0.000 2.594 58 A HA 0.789 5.108 4.320 -0.002 0.000 0.295 58 A C -2.151 175.251 177.584 -0.304 0.000 1.071 58 A CA -0.993 51.024 52.037 -0.034 0.000 0.685 58 A CB 1.189 20.344 19.000 0.259 0.000 1.285 58 A HN 0.815 nan 8.150 nan 0.000 0.405 59 Y N -0.237 120.208 120.300 0.241 0.000 2.562 59 Y HA 0.654 5.203 4.550 -0.003 0.000 0.345 59 Y C 0.622 176.640 175.900 0.197 0.000 1.045 59 Y CA -0.156 57.973 58.100 0.050 0.000 1.028 59 Y CB 2.141 40.616 38.460 0.024 0.000 1.297 59 Y HN 1.045 nan 8.280 nan 0.000 0.463 60 A N 0.703 123.657 122.820 0.224 0.000 2.366 60 A HA 0.215 4.533 4.320 -0.002 0.000 0.249 60 A C 0.374 178.046 177.584 0.147 0.000 1.084 60 A CA -0.131 52.060 52.037 0.257 0.000 0.794 60 A CB 0.125 19.220 19.000 0.157 0.000 1.034 60 A HN 0.875 nan 8.150 nan 0.000 0.491 61 D N 0.430 120.904 120.400 0.122 0.000 2.269 61 D HA -0.043 4.596 4.640 -0.002 0.000 0.208 61 D C 2.032 178.330 176.300 -0.003 0.000 0.963 61 D CA 1.678 55.713 54.000 0.060 0.000 0.864 61 D CB -0.003 40.835 40.800 0.062 0.000 0.936 61 D HN 0.456 nan 8.370 nan 0.000 0.505 62 S N -0.527 115.164 115.700 -0.016 0.000 2.383 62 S HA -0.098 4.371 4.470 -0.002 0.000 0.229 62 S C 1.952 176.439 174.600 -0.189 0.000 1.030 62 S CA 0.630 58.785 58.200 -0.076 0.000 1.002 62 S CB 0.079 63.239 63.200 -0.067 0.000 0.829 62 S HN 0.131 nan 8.310 nan 0.000 0.467 63 V N 0.466 120.231 119.914 -0.248 0.000 3.635 63 V HA 0.163 4.282 4.120 -0.002 0.000 0.266 63 V C 0.391 176.276 176.094 -0.348 0.000 1.316 63 V CA 0.069 62.054 62.300 -0.526 0.000 1.060 63 V CB 0.021 31.450 31.823 -0.657 0.000 0.820 63 V HN 0.260 nan 8.190 nan 0.000 0.447 64 K N 0.878 121.165 120.400 -0.189 0.000 2.473 64 K HA 0.223 4.542 4.320 -0.002 0.000 0.277 64 K C 1.258 177.742 176.600 -0.193 0.000 1.052 64 K CA 1.094 57.261 56.287 -0.200 0.000 1.114 64 K CB 0.050 32.509 32.500 -0.069 0.000 0.869 64 K HN 0.458 nan 8.250 nan 0.000 0.481 65 G N 3.047 111.698 108.800 -0.249 0.000 2.234 65 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.235 65 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.235 65 G C 0.929 175.770 174.900 -0.099 0.000 0.997 65 G CA 0.213 45.222 45.100 -0.152 0.000 0.623 65 G HN 0.648 nan 8.290 nan 0.000 0.514 66 R N -1.189 119.268 120.500 -0.072 0.000 2.191 66 R HA 0.381 4.720 4.340 -0.002 0.000 0.196 66 R C 0.175 176.639 176.300 0.274 0.000 0.991 66 R CA 0.297 56.444 56.100 0.080 0.000 1.075 66 R CB 0.299 30.659 30.300 0.100 0.000 1.040 66 R HN 0.256 nan 8.270 nan 0.000 0.526 67 F N 0.892 120.740 119.950 -0.170 0.000 2.422 67 F HA 0.389 4.915 4.527 -0.002 0.000 0.333 67 F C 0.154 175.857 175.800 -0.162 0.000 1.095 67 F CA -1.061 56.860 58.000 -0.133 0.000 1.038 67 F CB 1.916 40.881 39.000 -0.058 0.000 1.156 67 F HN -0.293 nan 8.300 nan 0.000 0.483 68 T N 4.333 118.955 114.554 0.113 0.000 2.890 68 T HA 0.436 4.785 4.350 -0.002 0.000 0.295 68 T C -0.444 174.378 174.700 0.204 0.000 0.993 68 T CA -0.386 61.816 62.100 0.171 0.000 0.979 68 T CB 1.333 70.238 68.868 0.063 0.000 0.967 68 T HN 0.485 nan 8.240 nan 0.000 0.441 69 I N 4.040 124.819 120.570 0.349 0.000 2.365 69 I HA 0.539 4.708 4.170 -0.002 0.000 0.291 69 I C 0.269 176.501 176.117 0.190 0.000 1.004 69 I CA 0.147 61.568 61.300 0.201 0.000 1.311 69 I CB 0.520 38.601 38.000 0.135 0.000 1.401 69 I HN 0.802 nan 8.210 nan 0.000 0.491 70 S N 6.164 121.992 115.700 0.212 0.000 2.732 70 S HA 0.984 5.453 4.470 -0.002 0.000 0.293 70 S C -0.813 173.937 174.600 0.250 0.000 1.159 70 S CA -0.634 57.695 58.200 0.214 0.000 0.847 70 S CB 1.976 65.298 63.200 0.203 0.000 1.169 70 S HN 0.906 nan 8.310 nan 0.000 0.501 71 A N -0.029 122.924 122.820 0.222 0.000 2.606 71 A HA 0.734 5.052 4.320 -0.002 0.000 0.293 71 A C -1.975 175.721 177.584 0.187 0.000 1.082 71 A CA -0.530 51.599 52.037 0.153 0.000 0.685 71 A CB 1.631 20.661 19.000 0.049 0.000 1.284 71 A HN 0.804 nan 8.150 nan 0.000 0.408 72 D N 1.499 121.992 120.400 0.156 0.000 2.375 72 D HA 0.286 4.925 4.640 -0.002 0.000 0.259 72 D C 0.556 176.880 176.300 0.040 0.000 1.235 72 D CA -0.047 54.036 54.000 0.139 0.000 0.924 72 D CB 1.358 42.309 40.800 0.252 0.000 1.143 72 D HN 0.428 nan 8.370 nan 0.000 0.529 73 T N 0.387 114.951 114.554 0.017 0.000 2.737 73 T HA -0.180 4.169 4.350 -0.002 0.000 0.269 73 T C 1.980 176.667 174.700 -0.022 0.000 1.040 73 T CA 1.857 63.947 62.100 -0.016 0.000 1.142 73 T CB 0.072 68.938 68.868 -0.003 0.000 0.861 73 T HN 0.469 nan 8.240 nan 0.000 0.456 74 S N 0.825 116.524 115.700 -0.001 0.000 2.481 74 S HA 0.043 4.511 4.470 -0.002 0.000 0.231 74 S C 1.618 176.214 174.600 -0.006 0.000 0.996 74 S CA 0.593 58.791 58.200 -0.004 0.000 0.942 74 S CB -0.180 63.024 63.200 0.007 0.000 0.768 74 S HN 0.477 nan 8.310 nan 0.000 0.520 75 K N 0.484 120.885 120.400 0.002 0.000 2.358 75 K HA 0.257 4.576 4.320 -0.002 0.000 0.200 75 K C 0.038 176.606 176.600 -0.054 0.000 1.030 75 K CA 0.022 56.308 56.287 -0.002 0.000 1.097 75 K CB 0.066 32.600 32.500 0.055 0.000 0.862 75 K HN 0.278 nan 8.250 nan 0.000 0.534 76 N N 1.765 120.413 118.700 -0.086 0.000 2.727 76 N HA -0.142 4.597 4.740 -0.002 0.000 0.249 76 N C -1.635 173.757 175.510 -0.198 0.000 1.048 76 N CA 1.053 54.006 53.050 -0.162 0.000 0.714 76 N CB -0.896 37.479 38.487 -0.188 0.000 0.959 76 N HN 0.083 nan 8.380 nan 0.000 0.544 77 T N -0.536 113.898 114.554 -0.200 0.000 2.893 77 T HA 0.809 5.157 4.350 -0.002 0.000 0.293 77 T C -0.308 174.101 174.700 -0.486 0.000 1.027 77 T CA -0.013 61.891 62.100 -0.328 0.000 0.988 77 T CB 1.872 70.540 68.868 -0.333 0.000 1.043 77 T HN 0.363 nan 8.240 nan 0.000 0.461 78 A N 2.218 124.760 122.820 -0.464 0.000 2.311 78 A HA 0.911 5.230 4.320 -0.002 0.000 0.334 78 A C -1.679 175.658 177.584 -0.412 0.000 1.139 78 A CA -0.676 51.161 52.037 -0.334 0.000 0.830 78 A CB 0.788 19.758 19.000 -0.049 0.000 1.234 78 A HN 0.797 nan 8.150 nan 0.000 0.483 79 Y N -0.463 119.980 120.300 0.239 0.000 2.512 79 Y HA 0.599 5.146 4.550 -0.004 0.000 0.348 79 Y C -0.604 175.297 175.900 0.002 0.000 0.990 79 Y CA -0.851 57.330 58.100 0.135 0.000 1.033 79 Y CB 2.079 40.552 38.460 0.022 0.000 1.259 79 Y HN 0.519 nan 8.280 nan 0.000 0.461 80 L N 3.143 124.233 121.223 -0.221 0.000 2.318 80 L HA 0.505 4.844 4.340 -0.002 0.000 0.277 80 L C -0.686 175.919 176.870 -0.442 0.000 1.008 80 L CA -0.611 53.904 54.840 -0.543 0.000 0.846 80 L CB 1.038 42.279 42.059 -1.364 0.000 1.220 80 L HN 0.683 nan 8.230 nan 0.000 0.423 81 Q N 4.146 123.785 119.800 -0.268 0.000 2.299 81 Q HA 0.802 5.141 4.340 -0.002 0.000 0.246 81 Q C -1.691 174.072 176.000 -0.395 0.000 0.935 81 Q CA 0.160 55.803 55.803 -0.267 0.000 0.887 81 Q CB 1.117 29.770 28.738 -0.143 0.000 1.223 81 Q HN 0.714 nan 8.270 nan 0.000 0.439 82 L N 2.676 123.946 121.223 0.078 0.000 2.672 82 L HA 0.533 4.871 4.340 -0.002 0.000 0.256 82 L C -1.000 175.927 176.870 0.096 0.000 0.946 82 L CA -0.680 54.229 54.840 0.115 0.000 0.889 82 L CB 2.274 44.368 42.059 0.058 0.000 1.441 82 L HN 0.647 nan 8.230 nan 0.000 0.418 83 R N 0.422 120.992 120.500 0.117 0.000 2.803 83 R HA 0.675 5.013 4.340 -0.002 0.000 0.276 83 R C 0.711 177.072 176.300 0.102 0.000 0.978 83 R CA -0.206 55.947 56.100 0.088 0.000 0.939 83 R CB 1.819 32.161 30.300 0.070 0.000 1.179 83 R HN 0.758 nan 8.270 nan 0.000 0.472 84 A N 1.842 124.713 122.820 0.085 0.000 1.915 84 A HA -0.258 4.060 4.320 -0.002 0.000 0.220 84 A C 1.619 179.268 177.584 0.109 0.000 1.198 84 A CA 2.155 54.249 52.037 0.096 0.000 0.647 84 A CB -0.593 18.450 19.000 0.073 0.000 0.825 84 A HN 0.873 nan 8.150 nan 0.000 0.456 85 E N -0.210 120.045 120.200 0.093 0.000 2.516 85 E HA -0.146 4.203 4.350 -0.002 0.000 0.199 85 E C 0.026 176.696 176.600 0.117 0.000 1.069 85 E CA 1.047 57.501 56.400 0.090 0.000 0.876 85 E CB -0.407 29.331 29.700 0.063 0.000 0.843 85 E HN 0.579 nan 8.360 nan 0.000 0.530 86 D N 1.458 121.957 120.400 0.165 0.000 2.349 86 D HA -0.001 4.637 4.640 -0.002 0.000 0.215 86 D C -0.059 176.423 176.300 0.303 0.000 1.016 86 D CA 0.362 54.525 54.000 0.271 0.000 0.870 86 D CB 0.061 41.081 40.800 0.367 0.000 0.917 86 D HN 0.050 nan 8.370 nan 0.000 0.524 87 T N 1.534 116.214 114.554 0.209 0.000 2.829 87 T HA 0.400 4.749 4.350 -0.002 0.000 0.293 87 T C 0.220 175.010 174.700 0.150 0.000 0.970 87 T CA 0.115 62.332 62.100 0.195 0.000 1.168 87 T CB 0.669 69.636 68.868 0.164 0.000 0.911 87 T HN 0.156 nan 8.240 nan 0.000 0.535 88 A N 3.101 126.015 122.820 0.156 0.000 2.569 88 A HA 0.536 4.855 4.320 -0.002 0.000 0.292 88 A C -0.810 176.795 177.584 0.035 0.000 1.032 88 A CA -0.878 51.164 52.037 0.007 0.000 0.669 88 A CB 0.709 19.571 19.000 -0.231 0.000 1.290 88 A HN 0.562 nan 8.150 nan 0.000 0.422 89 V N 1.512 121.396 119.914 -0.049 0.000 2.521 89 V HA 0.255 4.374 4.120 -0.002 0.000 0.286 89 V C -0.792 175.177 176.094 -0.208 0.000 1.034 89 V CA 0.528 62.764 62.300 -0.107 0.000 1.045 89 V CB 0.002 31.680 31.823 -0.242 0.000 0.974 89 V HN 0.634 nan 8.190 nan 0.000 0.480 90 Y N 4.763 125.005 120.300 -0.098 0.000 2.353 90 Y HA 0.528 5.077 4.550 -0.002 0.000 0.340 90 Y C -0.153 175.789 175.900 0.070 0.000 0.972 90 Y CA -0.489 57.657 58.100 0.076 0.000 1.157 90 Y CB 0.926 39.477 38.460 0.151 0.000 1.157 90 Y HN 0.525 nan 8.280 nan 0.000 0.495 91 Y N 2.013 122.555 120.300 0.402 0.000 2.387 91 Y HA 0.508 5.057 4.550 -0.003 0.000 0.330 91 Y C 0.372 176.290 175.900 0.029 0.000 1.133 91 Y CA -1.353 56.911 58.100 0.274 0.000 1.152 91 Y CB 1.094 39.791 38.460 0.395 0.000 1.215 91 Y HN 0.662 nan 8.280 nan 0.000 0.466 92 C N 0.775 120.017 119.300 -0.097 0.000 2.391 92 C HA 1.019 5.478 4.460 -0.002 0.000 0.339 92 C C -0.094 174.669 174.990 -0.379 0.000 1.205 92 C CA -0.790 57.867 59.018 -0.603 0.000 1.937 92 C CB 0.192 27.311 27.740 -1.035 0.000 2.341 92 C HN 1.019 nan 8.230 nan 0.000 0.516 93 A N 2.762 125.298 122.820 -0.474 0.000 2.556 93 A HA 0.906 5.224 4.320 -0.002 0.000 0.294 93 A C -0.435 177.036 177.584 -0.189 0.000 1.091 93 A CA -0.909 50.844 52.037 -0.474 0.000 0.704 93 A CB 1.143 19.457 19.000 -1.143 0.000 1.300 93 A HN 1.190 nan 8.150 nan 0.000 0.406 94 R N 1.034 121.482 120.500 -0.086 0.000 2.459 94 R HA 0.540 4.879 4.340 -0.002 0.000 0.281 94 R C -0.068 176.284 176.300 0.087 0.000 1.050 94 R CA -0.607 55.487 56.100 -0.011 0.000 1.055 94 R CB 0.860 31.013 30.300 -0.245 0.000 1.045 94 R HN 0.684 nan 8.270 nan 0.000 0.495 95 R N 3.483 124.056 120.500 0.121 0.000 2.291 95 R HA 0.008 4.346 4.340 -0.002 0.000 0.333 95 R C 0.308 176.652 176.300 0.073 0.000 1.082 95 R CA -0.226 55.979 56.100 0.176 0.000 0.948 95 R CB 0.507 30.826 30.300 0.031 0.000 1.009 95 R HN 0.796 nan 8.270 nan 0.000 0.460 96 L N 4.189 125.452 121.223 0.066 0.000 2.270 96 L HA 0.285 4.624 4.340 -0.002 0.000 0.210 96 L C 0.066 176.947 176.870 0.018 0.000 1.104 96 L CA 1.294 56.141 54.840 0.012 0.000 0.804 96 L CB 0.149 42.211 42.059 0.005 0.000 0.937 96 L HN 0.648 nan 8.230 nan 0.000 0.450 97 A N -1.630 121.214 122.820 0.040 0.000 2.435 97 A HA 0.471 4.789 4.320 -0.002 0.000 0.304 97 A C 0.354 177.957 177.584 0.032 0.000 1.064 97 A CA -0.423 51.629 52.037 0.025 0.000 0.727 97 A CB 0.889 19.897 19.000 0.013 0.000 1.284 97 A HN 0.137 nan 8.150 nan 0.000 0.415 98 L N 2.312 123.545 121.223 0.016 0.000 1.994 98 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 98 L C 1.537 178.418 176.870 0.018 0.000 1.071 98 L CA 2.396 57.244 54.840 0.014 0.000 0.745 98 L CB -0.076 41.984 42.059 0.003 0.000 0.892 98 L HN 0.494 nan 8.230 nan 0.000 0.431 99 V N -0.439 119.482 119.914 0.011 0.000 3.514 99 V HA 0.203 4.322 4.120 -0.002 0.000 0.301 99 V C 0.307 176.400 176.094 -0.001 0.000 1.346 99 V CA 0.193 62.496 62.300 0.005 0.000 1.156 99 V CB -0.649 31.172 31.823 -0.003 0.000 1.029 99 V HN 0.271 nan 8.190 nan 0.000 0.428 100 M N 1.631 121.212 119.600 -0.033 0.000 2.324 100 M HA 0.478 4.957 4.480 -0.002 0.000 0.288 100 M C -1.705 174.710 176.300 0.191 0.000 1.097 100 M CA -0.448 54.803 55.300 -0.082 0.000 0.928 100 M CB 2.887 35.266 32.600 -0.369 0.000 1.648 100 M HN 0.239 nan 8.290 nan 0.000 0.460 101 D N 0.900 121.355 120.400 0.092 0.000 2.566 101 D HA 0.374 5.012 4.640 -0.002 0.000 0.254 101 D C -0.623 175.796 176.300 0.198 0.000 1.090 101 D CA -0.574 53.515 54.000 0.149 0.000 1.034 101 D CB 0.630 41.415 40.800 -0.025 0.000 1.434 101 D HN 0.641 nan 8.370 nan 0.000 0.509 102 Y N -1.919 118.470 120.300 0.147 0.000 3.108 102 Y HA -0.184 4.366 4.550 -0.001 0.000 0.208 102 Y C -0.433 175.570 175.900 0.172 0.000 1.245 102 Y CA 0.042 58.204 58.100 0.102 0.000 1.171 102 Y CB -1.796 36.649 38.460 -0.024 0.000 1.331 102 Y HN 0.280 nan 8.280 nan 0.000 0.534 103 W N 0.758 122.063 121.300 0.009 0.000 2.181 103 W HA 0.467 5.127 4.660 -0.001 0.000 0.335 103 W C 1.131 177.693 176.519 0.071 0.000 1.310 103 W CA -0.017 57.332 57.345 0.007 0.000 1.226 103 W CB 0.384 29.769 29.460 -0.125 0.000 1.155 103 W HN 0.340 nan 8.180 nan 0.000 0.565 104 G N 1.628 110.631 108.800 0.339 0.000 2.563 104 G HA2 0.140 4.099 3.960 -0.002 0.000 0.283 104 G HA3 0.140 4.099 3.960 -0.002 0.000 0.283 104 G C 0.833 175.958 174.900 0.376 0.000 1.309 104 G CA -0.361 44.907 45.100 0.281 0.000 1.022 104 G HN 0.529 nan 8.290 nan 0.000 0.501 105 Q N -0.241 119.721 119.800 0.270 0.000 2.226 105 Q HA 0.138 4.477 4.340 -0.002 0.000 0.204 105 Q C 0.945 177.120 176.000 0.291 0.000 0.975 105 Q CA 1.540 57.500 55.803 0.262 0.000 0.866 105 Q CB -0.799 28.030 28.738 0.152 0.000 0.915 105 Q HN 1.958 nan 8.270 nan 0.000 0.440 106 G N -0.280 108.652 108.800 0.219 0.000 2.699 106 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.686 106 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.686 106 G C -1.085 173.818 174.900 0.005 0.000 1.301 106 G CA -0.127 44.940 45.100 -0.056 0.000 0.816 106 G HN 0.443 nan 8.290 nan 0.000 0.595 107 T N 0.590 115.160 114.554 0.026 0.000 2.886 107 T HA 0.598 4.947 4.350 -0.002 0.000 0.292 107 T C -0.124 174.615 174.700 0.066 0.000 1.012 107 T CA -0.612 61.520 62.100 0.054 0.000 0.982 107 T CB 1.145 70.063 68.868 0.084 0.000 1.018 107 T HN 0.973 nan 8.240 nan 0.000 0.451 108 L N 5.784 127.028 121.223 0.035 0.000 2.290 108 L HA 0.643 4.982 4.340 -0.002 0.000 0.284 108 L C -1.000 175.904 176.870 0.056 0.000 1.078 108 L CA -0.452 54.416 54.840 0.047 0.000 0.815 108 L CB 1.035 43.096 42.059 0.002 0.000 1.162 108 L HN 0.454 nan 8.230 nan 0.000 0.435 109 V N 4.060 124.050 119.914 0.128 0.000 2.407 109 V HA 0.378 4.497 4.120 -0.002 0.000 0.291 109 V C -0.058 176.104 176.094 0.114 0.000 1.018 109 V CA -0.466 61.883 62.300 0.083 0.000 0.842 109 V CB 2.029 33.872 31.823 0.033 0.000 0.996 109 V HN 0.792 nan 8.190 nan 0.000 0.426 110 T N 4.541 119.134 114.554 0.064 0.000 2.779 110 T HA 0.605 4.953 4.350 -0.002 0.000 0.280 110 T C -0.409 174.359 174.700 0.114 0.000 0.987 110 T CA -0.443 61.714 62.100 0.094 0.000 0.966 110 T CB 1.670 70.555 68.868 0.027 0.000 0.933 110 T HN 0.323 nan 8.240 nan 0.000 0.442 111 V N 2.887 122.891 119.914 0.150 0.000 2.378 111 V HA 0.815 4.934 4.120 -0.002 0.000 0.288 111 V C -0.052 176.143 176.094 0.167 0.000 1.016 111 V CA -0.518 61.863 62.300 0.136 0.000 0.840 111 V CB 1.271 33.163 31.823 0.116 0.000 0.994 111 V HN 0.949 nan 8.190 nan 0.000 0.431 112 S N 2.654 118.456 115.700 0.170 0.000 2.552 112 S HA 0.385 4.853 4.470 -0.002 0.000 0.272 112 S C 0.555 175.215 174.600 0.100 0.000 1.150 112 S CA 0.153 58.447 58.200 0.156 0.000 0.849 112 S CB 2.127 65.510 63.200 0.306 0.000 1.113 112 S HN 0.956 nan 8.310 nan 0.000 0.458 113 S N 1.726 117.444 115.700 0.030 0.000 2.575 113 S HA 0.500 4.969 4.470 -0.002 0.000 0.215 113 S C 0.744 175.331 174.600 -0.021 0.000 0.966 113 S CA 0.158 58.365 58.200 0.012 0.000 0.911 113 S CB -0.119 63.079 63.200 -0.003 0.000 0.780 113 S HN 1.110 nan 8.310 nan 0.000 0.514 114 A N 1.512 124.281 122.820 -0.084 0.000 2.340 114 A HA 0.679 4.997 4.320 -0.002 0.000 0.268 114 A C 0.435 178.037 177.584 0.029 0.000 1.100 114 A CA -0.450 51.479 52.037 -0.180 0.000 0.803 114 A CB 0.453 19.071 19.000 -0.637 0.000 1.043 114 A HN 0.332 nan 8.150 nan 0.000 0.488 115 S N 0.250 115.981 115.700 0.052 0.000 2.632 115 S HA 0.477 4.946 4.470 -0.002 0.000 0.271 115 S C 0.727 175.501 174.600 0.290 0.000 1.260 115 S CA -0.027 58.261 58.200 0.146 0.000 1.010 115 S CB 0.820 64.072 63.200 0.087 0.000 0.965 115 S HN 0.997 nan 8.310 nan 0.000 0.534 116 T N 0.819 115.541 114.554 0.279 0.000 2.940 116 T HA 0.285 4.634 4.350 -0.002 0.000 0.309 116 T C -0.391 174.480 174.700 0.286 0.000 1.056 116 T CA -0.271 62.020 62.100 0.318 0.000 1.137 116 T CB 0.156 69.139 68.868 0.191 0.000 0.976 116 T HN 0.448 nan 8.240 nan 0.000 0.547 117 K N 1.389 122.000 120.400 0.352 0.000 2.482 117 K HA 0.496 4.815 4.320 -0.002 0.000 0.251 117 K C 0.103 176.855 176.600 0.252 0.000 0.936 117 K CA -0.753 55.684 56.287 0.250 0.000 0.791 117 K CB 2.040 34.660 32.500 0.199 0.000 1.213 117 K HN 0.948 nan 8.250 nan 0.000 0.428 118 G N 3.738 112.650 108.800 0.186 0.000 2.444 118 G HA2 0.349 4.308 3.960 -0.002 0.000 0.268 118 G HA3 0.349 4.308 3.960 -0.002 0.000 0.268 118 G C -2.432 172.486 174.900 0.029 0.000 1.203 118 G CA -0.871 44.305 45.100 0.126 0.000 0.835 118 G HN 0.322 nan 8.290 nan 0.000 0.543 119 P HA 0.257 nan 4.420 nan 0.000 0.281 119 P C -0.206 177.036 177.300 -0.098 0.000 1.249 119 P CA -0.420 62.661 63.100 -0.033 0.000 0.810 119 P CB 1.494 33.132 31.700 -0.105 0.000 1.008 120 S N 0.361 115.979 115.700 -0.136 0.000 2.584 120 S HA 0.357 4.825 4.470 -0.002 0.000 0.273 120 S C 0.110 174.390 174.600 -0.533 0.000 1.311 120 S CA -0.520 57.448 58.200 -0.386 0.000 1.034 120 S CB 0.526 63.420 63.200 -0.510 0.000 0.939 120 S HN 0.255 nan 8.310 nan 0.000 0.513 121 V N 3.332 122.860 119.914 -0.643 0.000 2.444 121 V HA 0.529 4.648 4.120 -0.002 0.000 0.294 121 V C -1.183 174.580 176.094 -0.553 0.000 1.022 121 V CA -0.588 61.433 62.300 -0.465 0.000 0.850 121 V CB 0.736 32.409 31.823 -0.250 0.000 0.992 121 V HN 0.728 nan 8.190 nan 0.000 0.426 122 F N 5.491 125.459 119.950 0.030 0.000 2.532 122 F HA 0.655 5.181 4.527 -0.002 0.000 0.321 122 F C -2.206 173.629 175.800 0.057 0.000 1.089 122 F CA -2.935 55.090 58.000 0.040 0.000 0.926 122 F CB 1.952 40.978 39.000 0.044 0.000 1.168 122 F HN 0.271 nan 8.300 nan 0.000 0.459 123 P HA 0.174 nan 4.420 nan 0.000 0.271 123 P C -0.826 176.585 177.300 0.186 0.000 1.216 123 P CA -0.007 63.211 63.100 0.196 0.000 0.771 123 P CB 0.950 32.748 31.700 0.163 0.000 0.864 124 L N 2.699 124.034 121.223 0.187 0.000 2.287 124 L HA 0.429 4.767 4.340 -0.002 0.000 0.280 124 L C 0.886 177.829 176.870 0.121 0.000 1.055 124 L CA -0.764 54.163 54.840 0.145 0.000 0.863 124 L CB 0.586 42.737 42.059 0.154 0.000 1.245 124 L HN 0.367 nan 8.230 nan 0.000 0.432 125 A N 5.881 128.758 122.820 0.096 0.000 2.401 125 A HA 0.620 4.939 4.320 -0.002 0.000 0.259 125 A C -2.031 175.582 177.584 0.049 0.000 1.103 125 A CA -0.996 51.089 52.037 0.079 0.000 0.789 125 A CB -0.142 18.902 19.000 0.072 0.000 1.035 125 A HN 0.410 nan 8.150 nan 0.000 0.491 126 P HA 0.245 nan 4.420 nan 0.000 0.275 126 P C -0.131 177.179 177.300 0.016 0.000 1.266 126 P CA 0.237 63.342 63.100 0.007 0.000 0.793 126 P CB 0.713 32.404 31.700 -0.014 0.000 1.074 127 S N -1.136 114.567 115.700 0.006 0.000 3.644 127 S HA -0.097 4.372 4.470 -0.002 0.000 0.584 127 S C 0.178 174.785 174.600 0.012 0.000 0.658 127 S CA 0.437 58.643 58.200 0.009 0.000 1.414 127 S CB -1.518 61.691 63.200 0.016 0.000 0.901 127 S HN 0.837 nan 8.310 nan 0.000 0.867 135 T N 0.115 114.659 114.554 -0.016 0.000 2.797 135 T HA 0.793 5.142 4.350 -0.002 0.000 0.279 135 T C 0.159 174.838 174.700 -0.036 0.000 0.991 135 T CA 0.326 62.408 62.100 -0.029 0.000 0.979 135 T CB 1.175 70.026 68.868 -0.028 0.000 0.943 135 T HN 1.642 nan 8.240 nan 0.000 0.444 136 A N 3.397 126.182 122.820 -0.059 0.000 2.342 136 A HA 0.887 5.206 4.320 -0.002 0.000 0.323 136 A C 0.006 177.525 177.584 -0.107 0.000 1.125 136 A CA -0.732 51.264 52.037 -0.067 0.000 0.785 136 A CB 1.141 20.104 19.000 -0.062 0.000 1.221 136 A HN 1.244 nan 8.150 nan 0.000 0.463 137 A N 1.961 124.733 122.820 -0.081 0.000 2.317 137 A HA 0.791 5.110 4.320 -0.002 0.000 0.327 137 A C -0.315 177.211 177.584 -0.097 0.000 1.178 137 A CA -0.431 51.548 52.037 -0.096 0.000 0.817 137 A CB 0.335 19.317 19.000 -0.031 0.000 1.189 137 A HN 1.895 nan 8.150 nan 0.000 0.489 138 L N -0.099 121.030 121.223 -0.156 0.000 2.403 138 L HA 1.079 5.417 4.340 -0.002 0.000 0.253 138 L C -0.092 176.748 176.870 -0.050 0.000 1.045 138 L CA -0.441 54.342 54.840 -0.096 0.000 0.845 138 L CB 1.867 43.833 42.059 -0.154 0.000 1.447 138 L HN 1.193 nan 8.230 nan 0.000 0.411 139 G N -0.809 108.094 108.800 0.172 0.000 2.428 139 G HA2 0.517 4.476 3.960 -0.002 0.000 0.305 139 G HA3 0.517 4.476 3.960 -0.002 0.000 0.305 139 G C -2.102 173.079 174.900 0.469 0.000 1.260 139 G CA -0.349 45.015 45.100 0.441 0.000 0.853 139 G HN 0.793 nan 8.290 nan 0.000 0.480 140 c N -0.333 118.504 118.600 0.395 0.000 2.481 140 c HA 0.657 5.225 4.570 -0.002 0.000 0.324 140 c C -0.459 173.744 174.090 0.188 0.000 1.170 140 c CA -0.563 55.888 56.329 0.204 0.000 1.361 140 c CB 0.559 43.073 42.510 0.007 0.000 1.977 140 c HN 0.812 nan 8.230 nan 0.000 0.459 141 L N 4.991 126.331 121.223 0.194 0.000 2.260 141 L HA 0.642 4.981 4.340 -0.002 0.000 0.289 141 L C -0.484 176.480 176.870 0.157 0.000 1.057 141 L CA 0.331 55.297 54.840 0.210 0.000 0.811 141 L CB 0.902 43.121 42.059 0.267 0.000 1.184 141 L HN 0.519 nan 8.230 nan 0.000 0.429 142 V N 5.931 125.925 119.914 0.134 0.000 2.304 142 V HA 0.396 4.514 4.120 -0.002 0.000 0.269 142 V C 0.185 176.401 176.094 0.203 0.000 1.036 142 V CA -0.597 61.748 62.300 0.074 0.000 0.840 142 V CB 0.526 32.348 31.823 -0.001 0.000 1.036 142 V HN 0.707 nan 8.190 nan 0.000 0.466 143 K N 2.960 123.466 120.400 0.177 0.000 2.221 143 K HA 0.438 4.756 4.320 -0.002 0.000 0.258 143 K C -0.774 175.957 176.600 0.218 0.000 0.944 143 K CA -0.528 55.900 56.287 0.236 0.000 0.823 143 K CB 0.956 33.643 32.500 0.313 0.000 1.113 143 K HN 0.653 nan 8.250 nan 0.000 0.431 144 D N 2.181 122.688 120.400 0.178 0.000 2.872 144 D HA -0.198 4.441 4.640 -0.002 0.000 0.248 144 D C -1.274 175.113 176.300 0.146 0.000 1.104 144 D CA 1.112 55.175 54.000 0.105 0.000 0.784 144 D CB -1.359 39.504 40.800 0.105 0.000 1.036 144 D HN 0.495 nan 8.370 nan 0.000 0.426 145 Y N -1.348 118.988 120.300 0.060 0.000 2.598 145 Y HA 0.834 5.382 4.550 -0.002 0.000 0.340 145 Y C -1.017 175.045 175.900 0.269 0.000 1.038 145 Y CA -1.753 56.343 58.100 -0.007 0.000 1.100 145 Y CB 1.605 39.833 38.460 -0.386 0.000 1.281 145 Y HN -0.023 nan 8.280 nan 0.000 0.488 146 F N 2.861 122.957 119.950 0.243 0.000 2.654 146 F HA 0.621 5.146 4.527 -0.002 0.000 0.314 146 F C -3.059 172.994 175.800 0.422 0.000 1.116 146 F CA -2.033 56.159 58.000 0.321 0.000 1.017 146 F CB 2.184 41.288 39.000 0.175 0.000 1.285 146 F HN 0.458 nan 8.300 nan 0.000 0.448 147 P HA 0.223 nan 4.420 nan 0.000 0.306 147 P C -0.844 176.423 177.300 -0.054 0.000 1.309 147 P CA -0.195 62.414 63.100 -0.818 0.000 0.759 147 P CB 0.929 32.089 31.700 -0.900 0.000 1.314 148 E N 0.133 120.174 120.200 -0.265 0.000 2.408 148 E HA 0.175 4.523 4.350 -0.002 0.000 0.259 148 E C -1.780 174.774 176.600 -0.077 0.000 1.110 148 E CA -0.837 55.469 56.400 -0.157 0.000 0.929 148 E CB -0.383 29.112 29.700 -0.340 0.000 0.971 148 E HN 0.425 nan 8.360 nan 0.000 0.438 149 P HA 0.326 nan 4.420 nan 0.000 0.288 149 P C -0.801 176.513 177.300 0.023 0.000 1.297 149 P CA -0.611 62.484 63.100 -0.009 0.000 0.864 149 P CB 1.230 32.910 31.700 -0.035 0.000 1.237 150 V N -0.224 119.650 119.914 -0.067 0.000 2.715 150 V HA 0.479 4.598 4.120 -0.002 0.000 0.310 150 V C 0.125 176.156 176.094 -0.105 0.000 1.054 150 V CA -0.214 61.976 62.300 -0.184 0.000 0.928 150 V CB 2.048 33.534 31.823 -0.561 0.000 1.007 150 V HN 0.603 nan 8.190 nan 0.000 0.437 151 T N 3.337 117.829 114.554 -0.104 0.000 2.829 151 T HA 0.708 5.056 4.350 -0.002 0.000 0.280 151 T C -1.024 173.619 174.700 -0.096 0.000 0.999 151 T CA -0.287 61.768 62.100 -0.075 0.000 0.983 151 T CB 1.493 70.323 68.868 -0.062 0.000 0.968 151 T HN 0.402 nan 8.240 nan 0.000 0.446 152 V N 3.338 123.207 119.914 -0.075 0.000 2.638 152 V HA 0.761 4.880 4.120 -0.002 0.000 0.306 152 V C -0.167 175.873 176.094 -0.089 0.000 1.052 152 V CA -0.877 61.351 62.300 -0.120 0.000 0.885 152 V CB 1.884 33.641 31.823 -0.109 0.000 0.999 152 V HN 1.017 nan 8.190 nan 0.000 0.424 153 S N 2.622 118.229 115.700 -0.155 0.000 2.671 153 S HA 0.858 5.327 4.470 -0.002 0.000 0.299 153 S C -1.799 172.678 174.600 -0.205 0.000 1.116 153 S CA -0.755 57.408 58.200 -0.062 0.000 0.912 153 S CB 2.064 65.254 63.200 -0.017 0.000 1.130 153 S HN 0.533 nan 8.310 nan 0.000 0.501 154 W N 0.650 121.958 121.300 0.013 0.000 2.702 154 W HA 0.546 5.204 4.660 -0.002 0.000 0.331 154 W C -0.172 176.369 176.519 0.037 0.000 1.049 154 W CA -0.303 57.065 57.345 0.038 0.000 1.230 154 W CB 0.896 30.390 29.460 0.057 0.000 1.408 154 W HN 0.840 nan 8.180 nan 0.000 0.492 155 N N 1.569 120.413 118.700 0.239 0.000 2.721 155 N HA -0.243 4.496 4.740 -0.002 0.000 0.249 155 N C 0.155 175.712 175.510 0.079 0.000 1.072 155 N CA 1.669 54.804 53.050 0.141 0.000 0.710 155 N CB -1.741 36.838 38.487 0.154 0.000 0.993 155 N HN 0.533 nan 8.380 nan 0.000 0.547 156 S N -3.095 112.633 115.700 0.047 0.000 3.561 156 S HA -0.125 4.344 4.470 -0.002 0.000 0.318 156 S C 1.311 175.931 174.600 0.033 0.000 1.181 156 S CA 1.669 59.882 58.200 0.022 0.000 0.916 156 S CB -1.585 61.622 63.200 0.012 0.000 0.966 156 S HN 1.719 nan 8.310 nan 0.000 0.550 157 G N -0.449 108.386 108.800 0.059 0.000 2.175 157 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.244 157 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.244 157 G C 0.821 175.758 174.900 0.062 0.000 0.982 157 G CA 0.898 46.034 45.100 0.060 0.000 0.641 157 G HN 1.710 nan 8.290 nan 0.000 0.527 158 A N -0.674 122.187 122.820 0.067 0.000 2.067 158 A HA 0.539 4.858 4.320 -0.002 0.000 0.217 158 A C 1.241 178.866 177.584 0.068 0.000 1.156 158 A CA 1.281 53.351 52.037 0.055 0.000 0.683 158 A CB 0.115 19.142 19.000 0.045 0.000 0.808 158 A HN 1.008 nan 8.150 nan 0.000 0.455 159 L N 1.684 122.973 121.223 0.110 0.000 2.277 159 L HA 0.327 4.666 4.340 -0.002 0.000 0.284 159 L C 0.679 177.601 176.870 0.087 0.000 1.028 159 L CA 0.598 55.501 54.840 0.106 0.000 0.835 159 L CB 1.270 43.436 42.059 0.177 0.000 1.215 159 L HN 0.438 nan 8.230 nan 0.000 0.425 160 T N -1.560 113.009 114.554 0.025 0.000 2.966 160 T HA 0.135 4.483 4.350 -0.002 0.000 0.254 160 T C 0.854 175.515 174.700 -0.064 0.000 0.961 160 T CA -0.132 61.968 62.100 0.000 0.000 0.915 160 T CB 0.279 69.154 68.868 0.011 0.000 1.186 160 T HN 0.366 nan 8.240 nan 0.000 0.505 161 S N 1.099 116.757 115.700 -0.070 0.000 2.528 161 S HA 0.498 4.967 4.470 -0.002 0.000 0.277 161 S C 1.466 175.965 174.600 -0.169 0.000 1.297 161 S CA 0.543 58.685 58.200 -0.098 0.000 1.052 161 S CB 0.338 63.501 63.200 -0.062 0.000 0.917 161 S HN 1.059 nan 8.310 nan 0.000 0.492 162 G N 2.335 111.004 108.800 -0.218 0.000 2.184 162 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.264 162 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.264 162 G C 0.135 174.710 174.900 -0.542 0.000 0.975 162 G CA 0.101 45.011 45.100 -0.317 0.000 0.642 162 G HN 0.707 nan 8.290 nan 0.000 0.536 163 V N 2.801 122.426 119.914 -0.482 0.000 2.488 163 V HA 0.490 4.608 4.120 -0.002 0.000 0.277 163 V C 0.138 175.893 176.094 -0.565 0.000 1.046 163 V CA -0.387 61.652 62.300 -0.435 0.000 0.986 163 V CB 1.161 32.877 31.823 -0.177 0.000 0.989 163 V HN 0.367 nan 8.190 nan 0.000 0.475 164 H N 2.548 121.531 119.070 -0.145 0.000 2.823 164 H HA 0.398 4.952 4.556 -0.002 0.000 0.332 164 H C 0.044 175.188 175.328 -0.306 0.000 0.980 164 H CA -0.478 55.388 56.048 -0.303 0.000 1.286 164 H CB 1.929 31.395 29.762 -0.492 0.000 1.541 164 H HN 0.679 nan 8.280 nan 0.000 0.521 165 T N 1.970 116.454 114.554 -0.116 0.000 2.770 165 T HA 0.508 4.857 4.350 -0.002 0.000 0.283 165 T C -0.166 174.475 174.700 -0.099 0.000 0.988 165 T CA -0.575 61.515 62.100 -0.016 0.000 0.957 165 T CB 0.102 69.024 68.868 0.091 0.000 0.930 165 T HN 0.116 nan 8.240 nan 0.000 0.443 166 F N 3.746 123.775 119.950 0.132 0.000 2.380 166 F HA 0.466 4.991 4.527 -0.002 0.000 0.325 166 F C -1.571 174.289 175.800 0.100 0.000 1.136 166 F CA -2.144 55.918 58.000 0.104 0.000 1.171 166 F CB 0.061 39.118 39.000 0.095 0.000 1.230 166 F HN 0.426 nan 8.300 nan 0.000 0.554 167 P HA 0.089 nan 4.420 nan 0.000 0.266 167 P C -0.926 176.508 177.300 0.224 0.000 1.193 167 P CA -0.234 62.983 63.100 0.196 0.000 0.770 167 P CB 0.324 32.123 31.700 0.165 0.000 0.836 168 A N 2.390 125.332 122.820 0.202 0.000 2.445 168 A HA 0.391 4.710 4.320 -0.002 0.000 0.242 168 A C -0.210 177.533 177.584 0.265 0.000 1.075 168 A CA -0.065 52.124 52.037 0.254 0.000 0.777 168 A CB -0.007 19.125 19.000 0.220 0.000 1.013 168 A HN 0.364 nan 8.150 nan 0.000 0.493 169 V N 2.960 123.028 119.914 0.256 0.000 2.604 169 V HA 0.304 4.423 4.120 -0.002 0.000 0.305 169 V C 0.119 176.275 176.094 0.103 0.000 1.043 169 V CA -0.690 61.714 62.300 0.175 0.000 0.888 169 V CB 1.656 33.532 31.823 0.088 0.000 0.995 169 V HN 0.809 nan 8.190 nan 0.000 0.429 170 L N 4.244 125.444 121.223 -0.039 0.000 2.369 170 L HA 0.303 4.642 4.340 -0.002 0.000 0.279 170 L C 0.533 177.298 176.870 -0.173 0.000 1.108 170 L CA 0.056 54.703 54.840 -0.323 0.000 0.852 170 L CB 1.056 42.919 42.059 -0.326 0.000 1.169 170 L HN 0.809 nan 8.230 nan 0.000 0.452 171 Q N 1.294 120.987 119.800 -0.178 0.000 2.471 171 Q HA 0.028 4.366 4.340 -0.002 0.000 0.223 171 Q C 1.369 177.298 176.000 -0.118 0.000 1.045 171 Q CA 0.155 55.892 55.803 -0.109 0.000 0.956 171 Q CB 0.901 29.589 28.738 -0.084 0.000 1.249 171 Q HN 0.783 nan 8.270 nan 0.000 0.549 172 S N -0.612 115.039 115.700 -0.081 0.000 2.442 172 S HA -0.187 4.282 4.470 -0.002 0.000 0.236 172 S C 1.730 176.277 174.600 -0.088 0.000 1.007 172 S CA 1.304 59.459 58.200 -0.075 0.000 0.965 172 S CB -0.377 62.792 63.200 -0.052 0.000 0.773 172 S HN 0.665 nan 8.310 nan 0.000 0.504 173 S N 0.799 116.443 115.700 -0.093 0.000 2.507 173 S HA 0.325 4.794 4.470 -0.002 0.000 0.235 173 S C 1.755 176.268 174.600 -0.146 0.000 0.988 173 S CA 0.621 58.761 58.200 -0.099 0.000 0.944 173 S CB -0.892 62.261 63.200 -0.079 0.000 0.762 173 S HN 1.477 nan 8.310 nan 0.000 0.526 174 G N 0.398 109.085 108.800 -0.188 0.000 2.175 174 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.244 174 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.244 174 G C -0.129 174.570 174.900 -0.335 0.000 0.982 174 G CA 0.203 45.141 45.100 -0.269 0.000 0.641 174 G HN 0.528 nan 8.290 nan 0.000 0.527 175 L N -0.079 120.988 121.223 -0.261 0.000 2.331 175 L HA 0.690 5.028 4.340 -0.002 0.000 0.275 175 L C 0.503 177.178 176.870 -0.326 0.000 1.022 175 L CA -1.531 53.184 54.840 -0.209 0.000 0.812 175 L CB 0.994 42.999 42.059 -0.090 0.000 1.257 175 L HN 0.073 nan 8.230 nan 0.000 0.435 176 Y N 0.411 120.500 120.300 -0.352 0.000 2.316 176 Y HA 0.426 4.974 4.550 -0.002 0.000 0.324 176 Y C 0.604 176.250 175.900 -0.423 0.000 1.267 176 Y CA 0.179 57.967 58.100 -0.519 0.000 1.311 176 Y CB 1.716 39.576 38.460 -1.000 0.000 1.267 176 Y HN 0.484 nan 8.280 nan 0.000 0.516 177 S N 1.745 117.473 115.700 0.046 0.000 2.564 177 S HA 0.842 5.310 4.470 -0.002 0.000 0.274 177 S C -1.901 172.870 174.600 0.286 0.000 1.124 177 S CA -0.630 57.690 58.200 0.199 0.000 0.869 177 S CB 0.863 64.141 63.200 0.130 0.000 1.105 177 S HN 0.596 nan 8.310 nan 0.000 0.472 178 L N 0.363 121.775 121.223 0.315 0.000 2.622 178 L HA 0.846 5.184 4.340 -0.002 0.000 0.258 178 L C -1.000 176.015 176.870 0.242 0.000 0.996 178 L CA -0.438 54.565 54.840 0.271 0.000 0.858 178 L CB 1.461 43.698 42.059 0.297 0.000 1.449 178 L HN 0.421 nan 8.230 nan 0.000 0.411 179 S N 0.608 116.475 115.700 0.278 0.000 2.501 179 S HA 0.801 5.269 4.470 -0.002 0.000 0.301 179 S C -0.704 174.149 174.600 0.422 0.000 1.096 179 S CA -0.529 57.858 58.200 0.312 0.000 1.063 179 S CB 1.578 64.937 63.200 0.266 0.000 1.042 179 S HN 0.841 nan 8.310 nan 0.000 0.494 180 S N 1.899 117.814 115.700 0.359 0.000 2.482 180 S HA 0.774 5.243 4.470 -0.002 0.000 0.303 180 S C -1.014 173.879 174.600 0.488 0.000 1.091 180 S CA -0.494 57.944 58.200 0.397 0.000 1.057 180 S CB 0.969 64.386 63.200 0.361 0.000 1.031 180 S HN 0.490 nan 8.310 nan 0.000 0.485 181 V N 4.655 124.777 119.914 0.348 0.000 2.962 181 V HA 0.852 4.971 4.120 -0.002 0.000 0.313 181 V C -0.962 175.055 176.094 -0.129 0.000 1.099 181 V CA -0.447 61.964 62.300 0.184 0.000 0.971 181 V CB 2.223 34.221 31.823 0.291 0.000 1.028 181 V HN 0.734 nan 8.190 nan 0.000 0.430 182 V N 4.180 123.857 119.914 -0.395 0.000 2.888 182 V HA 0.784 4.903 4.120 -0.002 0.000 0.309 182 V C -0.348 175.501 176.094 -0.408 0.000 1.114 182 V CA 0.044 62.018 62.300 -0.543 0.000 0.940 182 V CB 2.833 34.076 31.823 -0.967 0.000 1.021 182 V HN 1.083 nan 8.190 nan 0.000 0.426 183 T N 3.530 117.902 114.554 -0.304 0.000 2.824 183 T HA 0.836 5.184 4.350 -0.002 0.000 0.280 183 T C -0.463 174.093 174.700 -0.241 0.000 0.995 183 T CA -0.272 61.695 62.100 -0.223 0.000 1.009 183 T CB 1.368 70.169 68.868 -0.111 0.000 0.955 183 T HN 1.517 nan 8.240 nan 0.000 0.452 184 V N -1.043 118.735 119.914 -0.226 0.000 3.159 184 V HA 0.820 4.938 4.120 -0.002 0.000 0.308 184 V C -3.234 172.806 176.094 -0.090 0.000 1.190 184 V CA -3.308 58.885 62.300 -0.178 0.000 1.037 184 V CB 1.523 33.165 31.823 -0.301 0.000 1.060 184 V HN 0.660 nan 8.190 nan 0.000 0.437 185 P HA 0.241 nan 4.420 nan 0.000 0.271 185 P C 0.872 178.176 177.300 0.006 0.000 1.226 185 P CA 0.250 63.345 63.100 -0.007 0.000 0.765 185 P CB 0.983 32.690 31.700 0.012 0.000 0.835 186 S N 1.305 117.004 115.700 -0.001 0.000 2.469 186 S HA -0.166 4.302 4.470 -0.002 0.000 0.238 186 S C 1.794 176.411 174.600 0.028 0.000 0.998 186 S CA 1.146 59.352 58.200 0.010 0.000 0.957 186 S CB -1.145 62.056 63.200 0.002 0.000 0.764 186 S HN 0.551 nan 8.310 nan 0.000 0.514 187 S N 2.448 118.163 115.700 0.026 0.000 2.442 187 S HA -0.113 4.356 4.470 -0.002 0.000 0.236 187 S C 1.823 176.450 174.600 0.044 0.000 1.007 187 S CA 1.101 59.318 58.200 0.029 0.000 0.965 187 S CB -0.805 62.407 63.200 0.021 0.000 0.773 187 S HN 0.761 nan 8.310 nan 0.000 0.504 188 S N 0.872 116.614 115.700 0.070 0.000 2.548 188 S HA 0.304 4.773 4.470 -0.002 0.000 0.215 188 S C 1.570 176.254 174.600 0.140 0.000 0.976 188 S CA -0.182 58.078 58.200 0.100 0.000 0.908 188 S CB -0.649 62.642 63.200 0.152 0.000 0.781 188 S HN 0.510 nan 8.310 nan 0.000 0.519 189 L N 1.071 122.379 121.223 0.141 0.000 2.362 189 L HA 0.114 4.453 4.340 -0.002 0.000 0.219 189 L C 2.078 179.008 176.870 0.099 0.000 1.134 189 L CA 1.025 55.961 54.840 0.160 0.000 0.807 189 L CB -0.462 41.659 42.059 0.104 0.000 0.927 189 L HN 0.585 nan 8.230 nan 0.000 0.447 190 G N -2.112 106.724 108.800 0.061 0.000 3.805 190 G HA2 0.242 4.200 3.960 -0.002 0.000 0.290 190 G HA3 0.242 4.200 3.960 -0.002 0.000 0.290 190 G C 0.691 175.601 174.900 0.016 0.000 1.077 190 G CA 0.186 45.308 45.100 0.036 0.000 0.852 190 G HN 0.175 nan 8.290 nan 0.000 0.531 191 T N -1.221 113.336 114.554 0.005 0.000 3.507 191 T HA 0.151 4.499 4.350 -0.002 0.000 0.280 191 T C 0.555 175.215 174.700 -0.067 0.000 0.976 191 T CA -0.144 61.945 62.100 -0.019 0.000 1.096 191 T CB 0.508 69.371 68.868 -0.008 0.000 1.168 191 T HN 0.231 nan 8.240 nan 0.000 0.463 192 Q N 2.922 122.652 119.800 -0.118 0.000 2.271 192 Q HA 0.520 4.858 4.340 -0.002 0.000 0.258 192 Q C -0.496 175.216 176.000 -0.480 0.000 0.936 192 Q CA -0.462 55.169 55.803 -0.287 0.000 0.909 192 Q CB 1.253 29.789 28.738 -0.336 0.000 1.253 192 Q HN 0.434 nan 8.270 nan 0.000 0.440 193 T N 0.888 115.192 114.554 -0.416 0.000 2.909 193 T HA 0.471 4.819 4.350 -0.002 0.000 0.286 193 T C -0.884 173.522 174.700 -0.490 0.000 1.002 193 T CA -0.357 61.553 62.100 -0.317 0.000 1.074 193 T CB 0.541 69.345 68.868 -0.106 0.000 0.984 193 T HN 0.437 nan 8.240 nan 0.000 0.495 194 Y N 1.361 121.738 120.300 0.127 0.000 2.350 194 Y HA 0.650 5.199 4.550 -0.002 0.000 0.338 194 Y C -0.058 176.020 175.900 0.298 0.000 0.961 194 Y CA -1.436 56.808 58.100 0.239 0.000 1.100 194 Y CB 1.557 40.143 38.460 0.210 0.000 1.179 194 Y HN 0.601 nan 8.280 nan 0.000 0.454 195 I N 3.710 124.533 120.570 0.423 0.000 2.478 195 I HA 0.343 4.511 4.170 -0.002 0.000 0.287 195 I C -0.656 175.408 176.117 -0.088 0.000 1.042 195 I CA -0.912 60.480 61.300 0.154 0.000 1.067 195 I CB 1.339 39.373 38.000 0.055 0.000 1.233 195 I HN 0.675 nan 8.210 nan 0.000 0.431 196 c N 2.752 121.012 118.600 -0.567 0.000 2.415 196 c HA 0.521 5.089 4.570 -0.002 0.000 0.369 196 c C 0.061 173.843 174.090 -0.512 0.000 1.279 196 c CA -0.818 54.855 56.329 -1.094 0.000 1.886 196 c CB -0.970 40.712 42.510 -1.380 0.000 2.468 196 c HN 0.775 nan 8.230 nan 0.000 0.553 197 N N 2.076 120.522 118.700 -0.424 0.000 2.426 197 N HA 0.547 5.285 4.740 -0.002 0.000 0.257 197 N C -0.929 174.440 175.510 -0.235 0.000 1.002 197 N CA -0.400 52.505 53.050 -0.241 0.000 0.942 197 N CB 1.553 39.948 38.487 -0.154 0.000 1.112 197 N HN 0.650 nan 8.380 nan 0.000 0.499 198 V N 2.622 122.419 119.914 -0.196 0.000 2.417 198 V HA 0.371 4.489 4.120 -0.002 0.000 0.291 198 V C -0.400 175.617 176.094 -0.129 0.000 1.024 198 V CA -0.814 61.379 62.300 -0.177 0.000 0.861 198 V CB 1.205 32.913 31.823 -0.191 0.000 0.985 198 V HN 0.712 nan 8.190 nan 0.000 0.436 199 N N 2.809 121.441 118.700 -0.113 0.000 2.399 199 N HA 0.327 5.065 4.740 -0.002 0.000 0.280 199 N C -1.084 174.392 175.510 -0.056 0.000 1.008 199 N CA -0.471 52.532 53.050 -0.079 0.000 0.894 199 N CB 1.854 40.297 38.487 -0.072 0.000 1.273 199 N HN 0.787 nan 8.380 nan 0.000 0.486 200 H N 3.513 122.488 119.070 -0.158 0.000 2.632 200 H HA 0.169 4.724 4.556 -0.002 0.000 0.258 200 H C 0.504 175.772 175.328 -0.099 0.000 1.278 200 H CA -0.464 55.483 56.048 -0.167 0.000 1.352 200 H CB 0.584 30.231 29.762 -0.191 0.000 1.418 200 H HN 0.423 nan 8.280 nan 0.000 0.513 201 K N 2.811 123.057 120.400 -0.257 0.000 2.063 201 K HA -0.070 4.248 4.320 -0.002 0.000 0.208 201 K C -0.979 175.437 176.600 -0.306 0.000 1.048 201 K CA 0.857 57.011 56.287 -0.222 0.000 0.928 201 K CB -0.954 31.456 32.500 -0.151 0.000 0.713 201 K HN 0.526 nan 8.250 nan 0.000 0.442 202 P HA -0.123 nan 4.420 nan 0.000 0.217 202 P C 1.146 178.282 177.300 -0.273 0.000 1.148 202 P CA 1.506 64.370 63.100 -0.393 0.000 0.828 202 P CB 0.018 31.442 31.700 -0.459 0.000 0.783 203 S N -3.013 112.500 115.700 -0.311 0.000 2.554 203 S HA 0.184 4.652 4.470 -0.002 0.000 0.226 203 S C 0.784 175.380 174.600 -0.006 0.000 0.980 203 S CA -0.066 58.126 58.200 -0.014 0.000 0.939 203 S CB -1.017 62.322 63.200 0.233 0.000 0.832 203 S HN -0.016 nan 8.310 nan 0.000 0.486 204 N N 1.162 119.823 118.700 -0.065 0.000 2.735 204 N HA -0.145 4.593 4.740 -0.002 0.000 0.248 204 N C -1.050 174.452 175.510 -0.012 0.000 1.083 204 N CA 1.180 54.206 53.050 -0.040 0.000 0.703 204 N CB -1.930 36.542 38.487 -0.026 0.000 1.005 204 N HN 0.569 nan 8.380 nan 0.000 0.550 205 T N 0.995 115.556 114.554 0.012 0.000 2.771 205 T HA 0.321 4.670 4.350 -0.002 0.000 0.291 205 T C 0.266 174.957 174.700 -0.015 0.000 0.954 205 T CA -0.395 61.717 62.100 0.019 0.000 1.045 205 T CB 1.689 70.596 68.868 0.064 0.000 0.917 205 T HN 0.230 nan 8.240 nan 0.000 0.484 206 K N 3.386 123.766 120.400 -0.034 0.000 2.656 206 K HA 0.533 4.852 4.320 -0.002 0.000 0.241 206 K C -1.655 174.908 176.600 -0.061 0.000 0.967 206 K CA -0.499 55.757 56.287 -0.051 0.000 0.946 206 K CB 0.971 33.444 32.500 -0.044 0.000 1.164 206 K HN 0.382 nan 8.250 nan 0.000 0.459 207 V N 3.221 123.084 119.914 -0.084 0.000 2.555 207 V HA 0.367 4.486 4.120 -0.002 0.000 0.302 207 V C -0.851 175.178 176.094 -0.108 0.000 1.038 207 V CA -0.855 61.389 62.300 -0.093 0.000 0.887 207 V CB 1.905 33.659 31.823 -0.115 0.000 0.991 207 V HN 0.710 nan 8.190 nan 0.000 0.434 208 D N 3.652 123.998 120.400 -0.090 0.000 2.440 208 D HA 0.414 5.052 4.640 -0.002 0.000 0.239 208 D C -0.455 175.799 176.300 -0.077 0.000 1.084 208 D CA -0.579 53.365 54.000 -0.093 0.000 0.843 208 D CB 2.113 42.875 40.800 -0.063 0.000 1.097 208 D HN 0.250 nan 8.370 nan 0.000 0.531 209 K N 1.675 122.016 120.400 -0.098 0.000 2.307 209 K HA 0.244 4.563 4.320 -0.002 0.000 0.263 209 K C -0.527 176.071 176.600 -0.002 0.000 0.973 209 K CA -0.750 55.505 56.287 -0.053 0.000 0.846 209 K CB 1.234 33.692 32.500 -0.070 0.000 1.100 209 K HN 0.106 nan 8.250 nan 0.000 0.438 210 K N 2.991 123.416 120.400 0.042 0.000 2.297 210 K HA 0.288 4.606 4.320 -0.002 0.000 0.286 210 K C -1.009 175.675 176.600 0.140 0.000 1.053 210 K CA -0.563 55.783 56.287 0.097 0.000 0.940 210 K CB 0.733 33.276 32.500 0.073 0.000 1.019 210 K HN 0.300 nan 8.250 nan 0.000 0.475 211 V N 4.803 124.854 119.914 0.229 0.000 2.318 211 V HA 0.213 4.332 4.120 -0.002 0.000 0.271 211 V C -0.249 175.974 176.094 0.214 0.000 1.030 211 V CA -0.644 61.799 62.300 0.238 0.000 0.844 211 V CB 0.704 32.727 31.823 0.333 0.000 1.015 211 V HN 0.856 nan 8.190 nan 0.000 0.460 212 E N 5.443 125.733 120.200 0.151 0.000 2.250 212 E HA 0.509 4.858 4.350 -0.002 0.000 0.265 212 E C -2.279 174.384 176.600 0.105 0.000 1.033 212 E CA -1.621 54.853 56.400 0.123 0.000 0.888 212 E CB 1.183 30.937 29.700 0.090 0.000 1.151 212 E HN 0.481 nan 8.360 nan 0.000 0.412 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.139 63.100 0.066 0.000 0.800 213 P CB 0.000 31.734 31.700 0.057 0.000 0.726