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 2aeg_1_A DATA FIRST_RESID 2 DATA SEQUENCE CNLYRXEDKD WVSKWAQDAE SLINLXPAYQ XNPDQXGPIV RNTADGKKQL DATA SEQUENCE VHARWGLPSP IFVQKKAAEA RADKLKAKGK AFDINELIRX EPDRGVTNVR DATA SEQUENCE KLNLPHWTRW FGVEHRCLVP VTSFAEPDPA SKQEGGNVPN AWFARDEAKS DATA SEQUENCE LXFFAGIHVP QWKSVRKVRD GLTTDDLYGF LTTDPNDLVK PIHEKAXPVL DATA SEQUENCE LLTREETEIW XRAPWDEAKH LARPLPNDAL IILSREPYGS SIV 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 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 175.118 174.990 0.213 0.000 1.270 2 C CA 0.000 59.122 59.018 0.173 0.000 1.963 2 C CB 0.000 27.928 27.740 0.313 0.000 2.134 3 N N 0.019 118.821 118.700 0.171 0.000 2.291 3 N HA 0.558 5.298 4.740 -0.000 0.000 0.244 3 N C -0.921 174.758 175.510 0.280 0.000 1.216 3 N CA 0.018 53.088 53.050 0.033 0.000 0.879 3 N CB 0.952 39.343 38.487 -0.161 0.000 1.167 3 N HN 0.725 nan 8.380 nan 0.000 0.515 4 L N 0.813 122.351 121.223 0.525 0.000 2.641 4 L HA 0.457 4.797 4.340 -0.000 0.000 0.261 4 L C -1.970 175.203 176.870 0.505 0.000 0.926 4 L CA -0.888 54.209 54.840 0.429 0.000 0.917 4 L CB 0.688 42.819 42.059 0.121 0.000 1.361 4 L HN 0.188 nan 8.230 nan 0.000 0.417 5 Y N 2.193 122.743 120.300 0.417 0.000 2.725 5 Y HA 0.865 5.414 4.550 -0.000 0.000 0.333 5 Y C -1.046 175.103 175.900 0.416 0.000 1.242 5 Y CA -1.221 57.157 58.100 0.464 0.000 1.059 5 Y CB 1.327 40.063 38.460 0.460 0.000 1.306 5 Y HN 0.599 nan 8.280 nan 0.000 0.454 9 D N 1.304 121.699 120.400 -0.008 0.000 2.325 9 D HA 0.105 4.745 4.640 -0.000 0.000 0.251 9 D C 0.607 177.064 176.300 0.260 0.000 1.196 9 D CA 0.203 54.243 54.000 0.067 0.000 0.866 9 D CB 1.163 41.938 40.800 -0.042 0.000 1.101 9 D HN -0.050 nan 8.370 nan 0.000 0.476 10 K N 1.741 122.261 120.400 0.201 0.000 2.243 10 K HA 0.026 4.346 4.320 -0.000 0.000 0.201 10 K C 0.189 176.908 176.600 0.199 0.000 1.051 10 K CA 0.368 56.769 56.287 0.190 0.000 0.970 10 K CB 0.346 32.903 32.500 0.095 0.000 0.755 10 K HN 0.241 nan 8.250 nan 0.000 0.465 11 D N -0.022 120.514 120.400 0.226 0.000 2.378 11 D HA 0.087 4.727 4.640 -0.000 0.000 0.265 11 D C -0.123 176.350 176.300 0.289 0.000 1.229 11 D CA -0.778 53.321 54.000 0.164 0.000 0.914 11 D CB 0.196 41.057 40.800 0.101 0.000 1.140 11 D HN 0.248 nan 8.370 nan 0.000 0.516 12 W N 2.534 123.919 121.300 0.141 0.000 3.864 12 W HA 0.111 4.771 4.660 -0.000 0.000 0.197 12 W C 0.390 177.087 176.519 0.296 0.000 1.100 12 W CA -0.081 57.423 57.345 0.266 0.000 1.557 12 W CB -0.683 28.903 29.460 0.210 0.000 0.673 12 W HN 0.019 nan 8.180 nan 0.000 0.888 13 V N 2.693 122.153 119.914 -0.757 0.000 2.317 13 V HA -0.381 3.739 4.120 -0.000 0.000 0.251 13 V C 2.783 178.747 176.094 -0.217 0.000 1.065 13 V CA 3.193 65.053 62.300 -0.733 0.000 1.049 13 V CB -1.385 29.961 31.823 -0.796 0.000 0.651 13 V HN 0.390 nan 8.190 nan 0.000 0.450 14 S N 0.211 115.831 115.700 -0.133 0.000 2.383 14 S HA -0.247 4.223 4.470 -0.000 0.000 0.229 14 S C 1.952 176.528 174.600 -0.040 0.000 1.030 14 S CA 2.110 60.268 58.200 -0.070 0.000 1.002 14 S CB -0.179 62.991 63.200 -0.051 0.000 0.829 14 S HN 0.869 nan 8.310 nan 0.000 0.467 15 K N -2.009 118.390 120.400 -0.001 0.000 2.354 15 K HA 0.149 4.469 4.320 -0.000 0.000 0.194 15 K C 1.442 177.908 176.600 -0.223 0.000 1.045 15 K CA 0.123 56.332 56.287 -0.131 0.000 1.026 15 K CB -0.284 32.097 32.500 -0.199 0.000 0.866 15 K HN 0.452 nan 8.250 nan 0.000 0.530 16 W N 0.908 122.296 121.300 0.147 0.000 2.842 16 W HA 0.368 5.028 4.660 -0.000 0.000 0.267 16 W C 0.514 177.089 176.519 0.094 0.000 1.219 16 W CA -0.051 57.411 57.345 0.194 0.000 1.458 16 W CB 1.010 30.769 29.460 0.499 0.000 1.006 16 W HN 0.075 nan 8.180 nan 0.000 0.603 17 A N 0.589 123.546 122.820 0.228 0.000 3.365 17 A HA 0.239 4.559 4.320 -0.000 0.000 0.258 17 A C 0.725 178.295 177.584 -0.023 0.000 0.964 17 A CA -0.362 51.725 52.037 0.083 0.000 0.988 17 A CB -0.077 18.970 19.000 0.078 0.000 1.193 17 A HN 0.193 nan 8.150 nan 0.000 0.508 18 Q N 0.509 120.296 119.800 -0.022 0.000 2.269 18 Q HA -0.123 4.216 4.340 -0.000 0.000 0.201 18 Q C 0.794 176.771 176.000 -0.039 0.000 0.946 18 Q CA 1.603 57.377 55.803 -0.048 0.000 0.877 18 Q CB 0.179 28.888 28.738 -0.048 0.000 0.963 18 Q HN 0.771 nan 8.270 nan 0.000 0.472 19 D N -0.521 119.865 120.400 -0.024 0.000 2.328 19 D HA 0.113 4.753 4.640 -0.000 0.000 0.221 19 D C -0.205 176.084 176.300 -0.018 0.000 1.072 19 D CA -0.021 53.967 54.000 -0.020 0.000 0.850 19 D CB 0.095 40.887 40.800 -0.014 0.000 0.922 19 D HN 0.178 nan 8.370 nan 0.000 0.516 20 A N 0.444 123.251 122.820 -0.023 0.000 2.310 20 A HA 0.348 4.668 4.320 -0.000 0.000 0.299 20 A C 0.024 177.587 177.584 -0.035 0.000 1.147 20 A CA -0.702 51.321 52.037 -0.023 0.000 0.818 20 A CB 0.517 19.506 19.000 -0.017 0.000 1.096 20 A HN 0.179 nan 8.150 nan 0.000 0.495 21 E N 2.040 122.222 120.200 -0.030 0.000 2.029 21 E HA 0.233 4.583 4.350 -0.000 0.000 0.276 21 E C -0.246 176.329 176.600 -0.042 0.000 1.163 21 E CA -0.023 56.358 56.400 -0.031 0.000 0.909 21 E CB 0.285 29.972 29.700 -0.021 0.000 1.046 21 E HN 0.516 nan 8.360 nan 0.000 0.406 22 S N 4.605 120.274 115.700 -0.052 0.000 2.489 22 S HA 0.298 4.768 4.470 -0.000 0.000 0.277 22 S C 0.236 174.805 174.600 -0.050 0.000 1.230 22 S CA -0.678 57.483 58.200 -0.066 0.000 1.053 22 S CB 0.209 63.357 63.200 -0.087 0.000 0.955 22 S HN 0.609 nan 8.310 nan 0.000 0.488 23 L N 4.052 125.244 121.223 -0.051 0.000 3.524 23 L HA 0.602 4.942 4.340 -0.000 0.000 0.337 23 L C -0.543 176.306 176.870 -0.035 0.000 1.330 23 L CA -0.644 54.177 54.840 -0.032 0.000 0.966 23 L CB -0.381 41.669 42.059 -0.016 0.000 1.395 23 L HN 0.612 nan 8.230 nan 0.000 0.616 24 I N -3.125 117.404 120.570 -0.068 0.000 3.042 24 I HA 0.625 4.794 4.170 -0.000 0.000 0.310 24 I C -1.174 174.911 176.117 -0.054 0.000 1.117 24 I CA -0.932 60.317 61.300 -0.084 0.000 1.003 24 I CB 2.034 39.872 38.000 -0.270 0.000 1.228 24 I HN -0.061 nan 8.210 nan 0.000 0.443 25 N N 3.751 122.460 118.700 0.014 0.000 2.602 25 N HA 0.403 5.143 4.740 -0.000 0.000 0.238 25 N C -0.308 175.275 175.510 0.122 0.000 1.084 25 N CA -0.471 52.614 53.050 0.059 0.000 0.952 25 N CB 0.678 39.215 38.487 0.083 0.000 1.244 25 N HN 0.489 nan 8.380 nan 0.000 0.512 29 A N -0.164 122.516 122.820 -0.233 0.000 2.423 29 A HA 0.788 5.108 4.320 -0.000 0.000 0.304 29 A C -1.881 175.478 177.584 -0.375 0.000 1.104 29 A CA -0.480 51.445 52.037 -0.186 0.000 0.757 29 A CB 1.587 20.517 19.000 -0.117 0.000 1.313 29 A HN 0.066 nan 8.150 nan 0.000 0.423 30 Y N -0.217 120.074 120.300 -0.015 0.000 2.433 30 Y HA 0.579 5.129 4.550 -0.000 0.000 0.337 30 Y C 0.093 175.952 175.900 -0.069 0.000 1.026 30 Y CA -0.286 57.794 58.100 -0.032 0.000 1.037 30 Y CB 2.542 40.986 38.460 -0.027 0.000 1.245 30 Y HN 0.929 nan 8.280 nan 0.000 0.443 34 P HA 0.019 nan 4.420 nan 0.000 0.264 34 P C 0.175 177.427 177.300 -0.080 0.000 1.179 34 P CA 0.952 63.839 63.100 -0.355 0.000 0.763 34 P CB 0.268 31.739 31.700 -0.382 0.000 0.806 35 D N -0.528 119.833 120.400 -0.065 0.000 3.059 35 D HA -0.208 4.432 4.640 -0.000 0.000 0.213 35 D C -0.086 176.286 176.300 0.119 0.000 1.144 35 D CA 1.451 55.470 54.000 0.031 0.000 0.975 35 D CB -0.822 39.977 40.800 -0.002 0.000 1.125 35 D HN 0.507 nan 8.370 nan 0.000 0.412 39 P HA 0.524 nan 4.420 nan 0.000 0.276 39 P C -0.282 176.912 177.300 -0.176 0.000 1.230 39 P CA -0.057 62.998 63.100 -0.074 0.000 0.776 39 P CB 1.253 32.911 31.700 -0.070 0.000 0.888 40 I N -0.581 119.919 120.570 -0.118 0.000 2.918 40 I HA 0.485 4.655 4.170 -0.000 0.000 0.301 40 I C -1.457 174.648 176.117 -0.019 0.000 1.312 40 I CA -1.485 59.734 61.300 -0.135 0.000 1.007 40 I CB 2.467 40.274 38.000 -0.322 0.000 1.281 40 I HN -0.089 nan 8.210 nan 0.000 0.440 41 V N 4.731 124.661 119.914 0.026 0.000 2.293 41 V HA 0.474 4.594 4.120 -0.000 0.000 0.275 41 V C 0.163 176.240 176.094 -0.029 0.000 1.021 41 V CA -0.433 61.885 62.300 0.030 0.000 0.815 41 V CB 0.820 32.699 31.823 0.094 0.000 1.025 41 V HN 0.864 nan 8.190 nan 0.000 0.448 42 R N 3.153 123.578 120.500 -0.125 0.000 2.720 42 R HA 0.594 4.934 4.340 -0.000 0.000 0.272 42 R C -0.511 175.707 176.300 -0.136 0.000 0.991 42 R CA -0.873 55.077 56.100 -0.250 0.000 1.010 42 R CB 1.214 31.035 30.300 -0.797 0.000 1.141 42 R HN 0.430 nan 8.270 nan 0.000 0.494 43 N N 0.240 118.928 118.700 -0.020 0.000 2.463 43 N HA 0.305 5.045 4.740 -0.000 0.000 0.270 43 N C -0.855 174.698 175.510 0.071 0.000 1.205 43 N CA -0.122 52.952 53.050 0.041 0.000 0.974 43 N CB 1.768 40.295 38.487 0.066 0.000 1.197 43 N HN 0.561 nan 8.380 nan 0.000 0.504 44 T N 0.001 114.577 114.554 0.037 0.000 2.908 44 T HA 0.440 4.790 4.350 -0.000 0.000 0.290 44 T C 1.132 175.839 174.700 0.011 0.000 1.034 44 T CA -0.628 61.495 62.100 0.037 0.000 1.010 44 T CB 1.762 70.643 68.868 0.022 0.000 1.068 44 T HN 0.467 nan 8.240 nan 0.000 0.481 45 A N 0.794 123.613 122.820 -0.001 0.000 2.186 45 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 45 A C 1.606 179.189 177.584 -0.002 0.000 1.159 45 A CA 1.248 53.274 52.037 -0.018 0.000 0.680 45 A CB -0.395 18.598 19.000 -0.013 0.000 0.787 45 A HN 0.831 nan 8.150 nan 0.000 0.467 46 D N -1.012 119.391 120.400 0.006 0.000 2.349 46 D HA 0.180 4.820 4.640 -0.000 0.000 0.224 46 D C 1.309 177.611 176.300 0.004 0.000 1.029 46 D CA 0.948 54.952 54.000 0.006 0.000 0.879 46 D CB 0.043 40.849 40.800 0.009 0.000 0.906 46 D HN 0.591 nan 8.370 nan 0.000 0.528 47 G N 1.681 110.482 108.800 0.002 0.000 2.143 47 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 47 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 47 G C 0.325 175.227 174.900 0.003 0.000 0.991 47 G CA 0.316 45.417 45.100 0.002 0.000 0.689 47 G HN 0.282 nan 8.290 nan 0.000 0.522 48 K N -0.636 119.766 120.400 0.004 0.000 2.303 48 K HA 0.728 5.048 4.320 -0.000 0.000 0.233 48 K C 0.084 176.684 176.600 -0.000 0.000 1.046 48 K CA -0.876 55.412 56.287 0.001 0.000 0.895 48 K CB 1.296 33.796 32.500 -0.000 0.000 1.220 48 K HN 0.110 nan 8.250 nan 0.000 0.470 49 K N 1.351 121.749 120.400 -0.005 0.000 2.318 49 K HA 0.335 4.655 4.320 -0.000 0.000 0.249 49 K C -1.034 175.554 176.600 -0.020 0.000 0.942 49 K CA -0.747 55.534 56.287 -0.010 0.000 0.808 49 K CB 2.106 34.605 32.500 -0.001 0.000 1.189 49 K HN 0.390 nan 8.250 nan 0.000 0.428 50 Q N 1.742 121.521 119.800 -0.036 0.000 2.331 50 Q HA 0.357 4.697 4.340 -0.000 0.000 0.272 50 Q C -1.396 174.577 176.000 -0.046 0.000 1.062 50 Q CA -0.751 55.028 55.803 -0.041 0.000 0.806 50 Q CB 2.726 31.438 28.738 -0.043 0.000 1.312 50 Q HN 0.413 nan 8.270 nan 0.000 0.431 51 L N 4.250 125.448 121.223 -0.043 0.000 2.272 51 L HA 0.515 4.855 4.340 -0.000 0.000 0.284 51 L C -0.709 176.118 176.870 -0.070 0.000 1.045 51 L CA -0.535 54.283 54.840 -0.036 0.000 0.842 51 L CB 0.477 42.502 42.059 -0.056 0.000 1.224 51 L HN 0.561 nan 8.230 nan 0.000 0.430 52 V N 0.404 120.274 119.914 -0.074 0.000 3.119 52 V HA 0.557 4.677 4.120 -0.000 0.000 0.311 52 V C -0.825 175.228 176.094 -0.068 0.000 1.259 52 V CA -0.979 61.268 62.300 -0.088 0.000 1.067 52 V CB 1.869 33.675 31.823 -0.028 0.000 1.123 52 V HN 0.611 nan 8.190 nan 0.000 0.463 53 H N 0.108 119.189 119.070 0.019 0.000 2.458 53 H HA 0.860 5.415 4.556 -0.000 0.000 0.330 53 H C 0.022 175.385 175.328 0.059 0.000 1.111 53 H CA 0.126 56.188 56.048 0.023 0.000 1.245 53 H CB 1.803 31.608 29.762 0.071 0.000 1.456 53 H HN 1.178 nan 8.280 nan 0.000 0.488 54 A N 3.049 126.003 122.820 0.224 0.000 2.527 54 A HA 0.524 4.844 4.320 -0.000 0.000 0.293 54 A C -0.877 176.967 177.584 0.434 0.000 1.117 54 A CA -0.849 51.367 52.037 0.298 0.000 0.723 54 A CB 1.551 20.742 19.000 0.317 0.000 1.313 54 A HN 0.755 nan 8.150 nan 0.000 0.411 55 R N 0.658 121.383 120.500 0.374 0.000 2.234 55 R HA 0.194 4.534 4.340 -0.000 0.000 0.324 55 R C -1.052 175.405 176.300 0.262 0.000 1.054 55 R CA -0.358 55.922 56.100 0.300 0.000 0.912 55 R CB 0.404 30.816 30.300 0.187 0.000 1.030 55 R HN 0.697 nan 8.270 nan 0.000 0.455 56 W N 5.731 126.993 121.300 -0.064 0.000 2.724 56 W HA 0.323 4.983 4.660 -0.000 0.000 0.347 56 W C -0.362 175.943 176.519 -0.357 0.000 1.338 56 W CA 0.053 57.049 57.345 -0.582 0.000 1.450 56 W CB 0.181 29.437 29.460 -0.339 0.000 1.534 56 W HN 0.706 nan 8.180 nan 0.000 0.508 57 G N 6.492 115.188 108.800 -0.174 0.000 1.956 57 G HA2 0.124 4.083 3.960 -0.000 0.000 0.189 57 G HA3 0.124 4.083 3.960 -0.000 0.000 0.189 57 G C -1.282 173.529 174.900 -0.149 0.000 1.568 57 G CA -1.144 43.824 45.100 -0.220 0.000 1.002 57 G HN 0.398 nan 8.290 nan 0.000 0.653 58 L N 1.990 123.124 121.223 -0.149 0.000 2.475 58 L HA 0.398 4.738 4.340 -0.000 0.000 0.253 58 L C -1.678 175.108 176.870 -0.140 0.000 1.198 58 L CA -1.912 52.815 54.840 -0.188 0.000 0.814 58 L CB 0.852 42.846 42.059 -0.109 0.000 1.134 58 L HN 0.236 nan 8.230 nan 0.000 0.478 59 P HA 0.038 nan 4.420 nan 0.000 0.268 59 P C -0.962 176.387 177.300 0.081 0.000 1.205 59 P CA 0.063 63.038 63.100 -0.208 0.000 0.771 59 P CB 0.644 31.962 31.700 -0.637 0.000 0.858 60 S N 4.017 119.735 115.700 0.030 0.000 2.617 60 S HA 0.327 4.797 4.470 -0.000 0.000 0.269 60 S C -2.156 172.211 174.600 -0.388 0.000 1.292 60 S CA -1.017 57.120 58.200 -0.104 0.000 1.010 60 S CB -0.358 62.799 63.200 -0.071 0.000 0.944 60 S HN 0.355 nan 8.310 nan 0.000 0.536 61 P HA 0.060 nan 4.420 nan 0.000 0.266 61 P C 1.108 178.128 177.300 -0.467 0.000 1.193 61 P CA -0.060 62.376 63.100 -1.107 0.000 0.770 61 P CB 0.187 31.431 31.700 -0.761 0.000 0.836 62 I N -1.825 118.497 120.570 -0.413 0.000 2.454 62 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 62 I C 1.002 176.980 176.117 -0.231 0.000 1.156 62 I CA 1.823 62.945 61.300 -0.296 0.000 1.433 62 I CB -0.639 37.128 38.000 -0.389 0.000 1.082 62 I HN 0.105 nan 8.210 nan 0.000 0.432 63 F N 1.191 121.055 119.950 -0.143 0.000 2.335 63 F HA 0.095 4.622 4.527 -0.000 0.000 0.296 63 F C 2.436 178.173 175.800 -0.106 0.000 1.091 63 F CA 0.530 58.465 58.000 -0.108 0.000 1.399 63 F CB -0.840 38.097 39.000 -0.106 0.000 1.067 63 F HN -0.138 nan 8.300 nan 0.000 0.520 64 V N -0.358 119.575 119.914 0.031 0.000 2.427 64 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 64 V C 2.423 178.508 176.094 -0.016 0.000 1.051 64 V CA 1.475 63.764 62.300 -0.018 0.000 1.048 64 V CB -0.447 31.327 31.823 -0.082 0.000 0.666 64 V HN 0.259 nan 8.190 nan 0.000 0.456 65 Q N 0.041 119.827 119.800 -0.025 0.000 2.049 65 Q HA -0.173 4.167 4.340 -0.000 0.000 0.198 65 Q C 2.317 178.321 176.000 0.007 0.000 0.971 65 Q CA 1.509 57.306 55.803 -0.010 0.000 0.833 65 Q CB -0.362 28.373 28.738 -0.005 0.000 0.896 65 Q HN 0.592 nan 8.270 nan 0.000 0.434 66 K N 1.130 121.549 120.400 0.031 0.000 2.147 66 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 66 K C 2.021 178.639 176.600 0.029 0.000 1.049 66 K CA 1.265 57.581 56.287 0.047 0.000 0.936 66 K CB 0.016 32.581 32.500 0.108 0.000 0.722 66 K HN -0.022 nan 8.250 nan 0.000 0.446 67 K N -0.005 120.412 120.400 0.028 0.000 2.147 67 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 67 K C 1.820 178.408 176.600 -0.019 0.000 1.049 67 K CA 1.180 57.467 56.287 -0.000 0.000 0.936 67 K CB -0.089 32.408 32.500 -0.005 0.000 0.722 67 K HN 0.213 nan 8.250 nan 0.000 0.446 68 A N 0.771 123.580 122.820 -0.019 0.000 1.929 68 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 68 A C 2.269 179.827 177.584 -0.045 0.000 1.176 68 A CA 1.396 53.415 52.037 -0.030 0.000 0.628 68 A CB -0.586 18.399 19.000 -0.024 0.000 0.816 68 A HN 0.434 nan 8.150 nan 0.000 0.444 69 A N -0.055 122.742 122.820 -0.037 0.000 1.930 69 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 69 A C 1.911 179.436 177.584 -0.099 0.000 1.175 69 A CA 1.578 53.581 52.037 -0.056 0.000 0.627 69 A CB -0.441 18.544 19.000 -0.025 0.000 0.815 69 A HN 0.621 nan 8.150 nan 0.000 0.443 70 E N -0.223 119.936 120.200 -0.070 0.000 2.047 70 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 70 E C 2.353 178.882 176.600 -0.118 0.000 0.987 70 E CA 0.875 57.224 56.400 -0.086 0.000 0.799 70 E CB -0.304 29.375 29.700 -0.036 0.000 0.752 70 E HN 0.590 nan 8.360 nan 0.000 0.449 71 A N 1.665 124.433 122.820 -0.086 0.000 1.940 71 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 71 A C 2.106 179.622 177.584 -0.113 0.000 1.176 71 A CA 1.676 53.663 52.037 -0.082 0.000 0.631 71 A CB -0.513 18.452 19.000 -0.059 0.000 0.814 71 A HN 0.092 nan 8.150 nan 0.000 0.446 72 R N -0.555 119.863 120.500 -0.136 0.000 2.090 72 R HA -0.011 4.329 4.340 -0.000 0.000 0.228 72 R C 2.239 178.369 176.300 -0.283 0.000 1.110 72 R CA 1.234 57.237 56.100 -0.161 0.000 0.973 72 R CB -0.357 29.861 30.300 -0.135 0.000 0.869 72 R HN 0.427 nan 8.270 nan 0.000 0.440 73 A N 1.064 123.627 122.820 -0.427 0.000 1.969 73 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 73 A C 1.484 178.733 177.584 -0.558 0.000 1.169 73 A CA 1.626 53.119 52.037 -0.907 0.000 0.635 73 A CB -0.273 18.109 19.000 -1.029 0.000 0.810 73 A HN 0.372 nan 8.150 nan 0.000 0.445 74 D N 0.324 120.571 120.400 -0.256 0.000 2.149 74 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 74 D C 1.715 177.970 176.300 -0.075 0.000 0.972 74 D CA 1.581 55.517 54.000 -0.107 0.000 0.835 74 D CB -0.255 40.506 40.800 -0.065 0.000 0.966 74 D HN 0.767 nan 8.370 nan 0.000 0.476 75 K N 0.043 120.385 120.400 -0.096 0.000 2.487 75 K HA 0.052 4.372 4.320 -0.000 0.000 0.192 75 K C 1.282 177.854 176.600 -0.048 0.000 1.027 75 K CA 0.220 56.473 56.287 -0.057 0.000 1.054 75 K CB 0.368 32.835 32.500 -0.055 0.000 0.824 75 K HN 0.010 nan 8.250 nan 0.000 0.510 76 L N 1.009 122.183 121.223 -0.081 0.000 2.388 76 L HA 0.174 4.514 4.340 -0.000 0.000 0.209 76 L C 2.253 179.195 176.870 0.121 0.000 1.061 76 L CA 1.248 56.081 54.840 -0.011 0.000 0.834 76 L CB -0.193 41.805 42.059 -0.101 0.000 1.029 76 L HN 0.015 nan 8.230 nan 0.000 0.473 77 K N 0.052 120.551 120.400 0.165 0.000 2.062 77 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 77 K C 2.060 178.729 176.600 0.114 0.000 1.051 77 K CA 1.326 57.764 56.287 0.252 0.000 0.941 77 K CB -0.175 32.514 32.500 0.315 0.000 0.719 77 K HN 0.194 nan 8.250 nan 0.000 0.440 78 A N 0.749 123.609 122.820 0.066 0.000 1.972 78 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 78 A C 1.963 179.566 177.584 0.033 0.000 1.169 78 A CA 1.575 53.635 52.037 0.038 0.000 0.635 78 A CB -0.408 18.604 19.000 0.018 0.000 0.810 78 A HN 0.307 nan 8.150 nan 0.000 0.446 79 K N -0.913 119.509 120.400 0.036 0.000 2.432 79 K HA 0.126 4.445 4.320 -0.000 0.000 0.196 79 K C 0.665 177.288 176.600 0.039 0.000 1.038 79 K CA 0.671 56.976 56.287 0.030 0.000 0.986 79 K CB -0.303 32.212 32.500 0.025 0.000 0.782 79 K HN 0.724 nan 8.250 nan 0.000 0.485 80 G N 2.126 110.959 108.800 0.055 0.000 2.401 80 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.283 80 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.283 80 G C -0.871 174.064 174.900 0.059 0.000 1.117 80 G CA -0.072 45.059 45.100 0.051 0.000 1.051 80 G HN 0.133 nan 8.290 nan 0.000 0.510 81 K N -0.407 120.052 120.400 0.098 0.000 2.513 81 K HA 0.703 5.023 4.320 -0.000 0.000 0.251 81 K C 0.262 176.958 176.600 0.159 0.000 0.939 81 K CA -0.163 56.189 56.287 0.108 0.000 0.793 81 K CB 2.233 34.799 32.500 0.110 0.000 1.241 81 K HN 0.898 nan 8.250 nan 0.000 0.431 82 A N 3.346 126.202 122.820 0.060 0.000 2.425 82 A HA 0.659 4.979 4.320 -0.000 0.000 0.249 82 A C -0.367 177.250 177.584 0.054 0.000 1.084 82 A CA 0.025 52.031 52.037 -0.051 0.000 0.781 82 A CB -0.332 18.621 19.000 -0.078 0.000 1.019 82 A HN 0.612 nan 8.150 nan 0.000 0.490 83 F N -0.719 119.230 119.950 -0.002 0.000 2.662 83 F HA 0.668 5.195 4.527 -0.000 0.000 0.312 83 F C -1.040 174.759 175.800 -0.002 0.000 1.113 83 F CA -1.430 56.569 58.000 -0.001 0.000 0.951 83 F CB 1.530 40.529 39.000 -0.001 0.000 1.344 83 F HN 0.363 nan 8.300 nan 0.000 0.462 84 D N 2.374 122.919 120.400 0.242 0.000 2.460 84 D HA 0.329 4.969 4.640 -0.000 0.000 0.232 84 D C 1.324 177.760 176.300 0.225 0.000 1.079 84 D CA -0.630 53.454 54.000 0.140 0.000 0.864 84 D CB 0.900 41.741 40.800 0.068 0.000 1.048 84 D HN 0.685 nan 8.370 nan 0.000 0.523 85 I N 1.203 121.936 120.570 0.272 0.000 2.229 85 I HA -0.310 3.860 4.170 -0.000 0.000 0.250 85 I C 1.256 177.438 176.117 0.108 0.000 1.096 85 I CA 0.981 62.411 61.300 0.216 0.000 1.358 85 I CB -0.327 37.786 38.000 0.187 0.000 1.047 85 I HN 0.175 nan 8.210 nan 0.000 0.422 86 N N 1.017 119.765 118.700 0.079 0.000 2.171 86 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 86 N C 1.924 177.457 175.510 0.037 0.000 1.021 86 N CA 1.437 54.514 53.050 0.045 0.000 0.854 86 N CB -0.252 38.252 38.487 0.028 0.000 0.994 86 N HN 0.440 nan 8.380 nan 0.000 0.426 87 E N 0.700 120.928 120.200 0.047 0.000 2.204 87 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 87 E C 1.774 178.396 176.600 0.037 0.000 0.989 87 E CA 0.342 56.764 56.400 0.037 0.000 0.824 87 E CB -0.154 29.572 29.700 0.043 0.000 0.756 87 E HN 0.102 nan 8.360 nan 0.000 0.477 88 L N 0.150 121.406 121.223 0.054 0.000 2.005 88 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 88 L C 2.187 179.064 176.870 0.011 0.000 1.072 88 L CA 1.418 56.275 54.840 0.028 0.000 0.744 88 L CB -0.469 41.599 42.059 0.016 0.000 0.895 88 L HN 0.237 nan 8.230 nan 0.000 0.433 89 I N -1.301 119.280 120.570 0.018 0.000 2.208 89 I HA -0.255 3.914 4.170 -0.000 0.000 0.245 89 I C 1.856 177.978 176.117 0.009 0.000 1.097 89 I CA 0.524 61.832 61.300 0.013 0.000 1.363 89 I CB -0.316 37.695 38.000 0.018 0.000 1.051 89 I HN 0.209 nan 8.210 nan 0.000 0.413 93 P HA 0.147 nan 4.420 nan 0.000 0.265 93 P C -0.935 176.379 177.300 0.023 0.000 1.187 93 P CA 0.167 63.278 63.100 0.018 0.000 0.766 93 P CB 0.460 32.164 31.700 0.007 0.000 0.820 94 D N 1.994 122.417 120.400 0.038 0.000 2.440 94 D HA 0.138 4.778 4.640 -0.000 0.000 0.252 94 D C 0.869 177.182 176.300 0.021 0.000 1.180 94 D CA -0.605 53.419 54.000 0.040 0.000 0.894 94 D CB 0.692 41.548 40.800 0.093 0.000 1.111 94 D HN -0.011 nan 8.370 nan 0.000 0.544 95 R N 2.932 123.426 120.500 -0.009 0.000 2.127 95 R HA 0.107 4.447 4.340 -0.000 0.000 0.238 95 R C 0.784 177.047 176.300 -0.061 0.000 1.134 95 R CA 1.648 57.727 56.100 -0.035 0.000 0.975 95 R CB -0.453 29.814 30.300 -0.054 0.000 0.865 95 R HN 0.618 nan 8.270 nan 0.000 0.447 96 G N -1.975 106.790 108.800 -0.057 0.000 2.617 96 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 96 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 96 G C -1.423 173.405 174.900 -0.120 0.000 1.214 96 G CA -0.499 44.550 45.100 -0.085 0.000 0.796 96 G HN 0.203 nan 8.290 nan 0.000 0.654 97 V N 1.971 121.833 119.914 -0.086 0.000 2.334 97 V HA 0.511 4.631 4.120 -0.000 0.000 0.281 97 V C 1.596 177.554 176.094 -0.226 0.000 1.016 97 V CA 0.456 62.714 62.300 -0.069 0.000 0.832 97 V CB 0.800 32.746 31.823 0.204 0.000 0.999 97 V HN 1.464 nan 8.190 nan 0.000 0.439 98 T N 1.267 115.569 114.554 -0.421 0.000 2.904 98 T HA 0.027 4.377 4.350 -0.000 0.000 0.267 98 T C 0.731 175.123 174.700 -0.514 0.000 1.059 98 T CA 0.631 62.351 62.100 -0.633 0.000 1.137 98 T CB -0.050 68.197 68.868 -1.035 0.000 0.879 98 T HN 0.521 nan 8.240 nan 0.000 0.467 99 N N 0.681 119.130 118.700 -0.418 0.000 2.269 99 N HA 0.522 5.261 4.740 -0.000 0.000 0.304 99 N C -1.796 173.526 175.510 -0.313 0.000 1.072 99 N CA -0.669 52.125 53.050 -0.426 0.000 0.802 99 N CB 2.558 40.847 38.487 -0.330 0.000 1.348 99 N HN 0.140 nan 8.380 nan 0.000 0.484 100 V N 2.146 121.824 119.914 -0.393 0.000 2.326 100 V HA 0.406 4.526 4.120 -0.000 0.000 0.281 100 V C 0.675 176.649 176.094 -0.200 0.000 1.015 100 V CA -0.322 61.660 62.300 -0.530 0.000 0.823 100 V CB 1.133 32.373 31.823 -0.972 0.000 1.009 100 V HN 0.664 nan 8.190 nan 0.000 0.436 101 R N 5.441 125.927 120.500 -0.023 0.000 2.167 101 R HA 0.347 4.687 4.340 -0.000 0.000 0.201 101 R C 0.647 177.024 176.300 0.129 0.000 1.024 101 R CA 0.966 57.094 56.100 0.047 0.000 1.053 101 R CB 0.287 30.617 30.300 0.050 0.000 0.987 101 R HN 0.631 nan 8.270 nan 0.000 0.493 102 K N 2.175 122.719 120.400 0.239 0.000 2.257 102 K HA 0.183 4.503 4.320 -0.000 0.000 0.270 102 K C 0.373 177.222 176.600 0.415 0.000 1.098 102 K CA -0.144 56.315 56.287 0.288 0.000 0.943 102 K CB 1.020 33.693 32.500 0.288 0.000 1.316 102 K HN 0.163 nan 8.250 nan 0.000 0.447 103 L N 1.741 123.177 121.223 0.354 0.000 2.275 103 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 103 L C 1.805 178.999 176.870 0.540 0.000 1.119 103 L CA 0.964 56.101 54.840 0.495 0.000 0.790 103 L CB -0.441 41.824 42.059 0.344 0.000 0.919 103 L HN 0.648 nan 8.230 nan 0.000 0.443 104 N N 0.406 119.325 118.700 0.364 0.000 2.336 104 N HA -0.026 4.714 4.740 -0.000 0.000 0.189 104 N C 0.631 176.283 175.510 0.236 0.000 1.113 104 N CA -0.234 52.988 53.050 0.287 0.000 0.858 104 N CB 0.184 38.786 38.487 0.192 0.000 0.970 104 N HN 0.190 nan 8.380 nan 0.000 0.471 105 L N 2.427 123.822 121.223 0.286 0.000 2.477 105 L HA 0.197 4.537 4.340 -0.000 0.000 0.272 105 L C -1.432 175.468 176.870 0.050 0.000 1.157 105 L CA -1.252 53.686 54.840 0.164 0.000 0.889 105 L CB 0.684 42.863 42.059 0.200 0.000 1.158 105 L HN -0.152 nan 8.230 nan 0.000 0.473 106 P HA -0.270 nan 4.420 nan 0.000 0.216 106 P C 1.357 178.521 177.300 -0.226 0.000 1.154 106 P CA 1.627 64.672 63.100 -0.093 0.000 0.865 106 P CB -0.091 31.569 31.700 -0.067 0.000 0.789 107 H N -1.902 116.911 119.070 -0.429 0.000 2.353 107 H HA -0.173 4.383 4.556 -0.000 0.000 0.298 107 H C 1.655 176.555 175.328 -0.713 0.000 1.103 107 H CA 1.792 57.443 56.048 -0.662 0.000 1.293 107 H CB -0.519 28.715 29.762 -0.880 0.000 1.372 107 H HN 0.273 nan 8.280 nan 0.000 0.501 108 W N 0.639 121.690 121.300 -0.415 0.000 2.584 108 W HA -0.083 4.577 4.660 -0.000 0.000 0.264 108 W C 2.789 178.580 176.519 -1.215 0.000 1.264 108 W CA 0.726 57.657 57.345 -0.690 0.000 1.306 108 W CB -0.097 29.126 29.460 -0.396 0.000 1.110 108 W HN 0.249 nan 8.180 nan 0.000 0.606 109 T N 0.177 114.345 114.554 -0.643 0.000 2.869 109 T HA -0.303 4.047 4.350 -0.000 0.000 0.270 109 T C 1.674 175.990 174.700 -0.639 0.000 1.082 109 T CA 1.528 63.269 62.100 -0.598 0.000 1.123 109 T CB -0.501 68.239 68.868 -0.212 0.000 0.856 109 T HN 0.403 nan 8.240 nan 0.000 0.499 110 R N -0.806 119.223 120.500 -0.784 0.000 2.240 110 R HA 0.056 4.396 4.340 -0.000 0.000 0.203 110 R C 0.870 176.741 176.300 -0.716 0.000 1.011 110 R CA 0.333 55.981 56.100 -0.754 0.000 1.007 110 R CB -0.116 29.605 30.300 -0.965 0.000 0.911 110 R HN 0.469 nan 8.270 nan 0.000 0.468 111 W N 0.212 121.156 121.300 -0.593 0.000 2.764 111 W HA 0.309 4.969 4.660 -0.000 0.000 0.427 111 W C -0.264 176.018 176.519 -0.395 0.000 0.896 111 W CA -1.118 55.903 57.345 -0.540 0.000 2.307 111 W CB -0.010 29.072 29.460 -0.629 0.000 1.192 111 W HN 0.010 nan 8.180 nan 0.000 0.731 112 F N 0.213 119.989 119.950 -0.291 0.000 2.749 112 F HA 0.311 4.838 4.527 -0.000 0.000 0.300 112 F C 1.927 177.568 175.800 -0.266 0.000 1.103 112 F CA -0.761 56.857 58.000 -0.636 0.000 1.342 112 F CB -0.841 37.294 39.000 -1.442 0.000 1.098 112 F HN -0.250 nan 8.300 nan 0.000 0.586 113 G N -0.010 108.840 108.800 0.084 0.000 2.594 113 G HA2 0.261 4.221 3.960 -0.000 0.000 0.243 113 G HA3 0.261 4.221 3.960 -0.000 0.000 0.243 113 G C 1.138 176.073 174.900 0.058 0.000 1.229 113 G CA -0.365 44.788 45.100 0.087 0.000 0.843 113 G HN 0.013 nan 8.290 nan 0.000 0.578 114 V N 1.229 121.157 119.914 0.024 0.000 2.380 114 V HA -0.176 3.944 4.120 -0.000 0.000 0.251 114 V C 2.851 178.935 176.094 -0.017 0.000 1.063 114 V CA 2.332 64.622 62.300 -0.017 0.000 1.055 114 V CB -0.446 31.370 31.823 -0.013 0.000 0.657 114 V HN 0.906 nan 8.190 nan 0.000 0.455 115 E N -0.314 119.856 120.200 -0.050 0.000 2.401 115 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 115 E C 1.254 177.731 176.600 -0.205 0.000 1.023 115 E CA 1.381 57.704 56.400 -0.128 0.000 0.859 115 E CB -0.510 29.063 29.700 -0.212 0.000 0.780 115 E HN 0.721 nan 8.360 nan 0.000 0.523 116 H N 0.511 119.590 119.070 0.015 0.000 2.528 116 H HA 0.291 4.847 4.556 -0.000 0.000 0.282 116 H C 0.019 175.400 175.328 0.088 0.000 1.097 116 H CA -0.354 55.621 56.048 -0.122 0.000 1.121 116 H CB 0.500 30.180 29.762 -0.136 0.000 1.590 116 H HN -0.074 nan 8.280 nan 0.000 0.553 117 R N 1.327 121.947 120.500 0.200 0.000 2.490 117 R HA 0.310 4.650 4.340 -0.000 0.000 0.278 117 R C 0.350 176.840 176.300 0.318 0.000 1.069 117 R CA -0.183 56.001 56.100 0.139 0.000 1.080 117 R CB 0.924 31.117 30.300 -0.179 0.000 1.030 117 R HN 0.323 nan 8.270 nan 0.000 0.491 118 C N 0.403 119.965 119.300 0.436 0.000 3.170 118 C HA 0.566 5.026 4.460 -0.000 0.000 0.319 118 C C -1.299 173.889 174.990 0.331 0.000 1.260 118 C CA -1.256 57.943 59.018 0.301 0.000 1.374 118 C CB 0.928 28.788 27.740 0.199 0.000 1.739 118 C HN 0.502 nan 8.230 nan 0.000 0.479 119 L N 2.696 124.004 121.223 0.141 0.000 2.282 119 L HA 0.635 4.975 4.340 -0.000 0.000 0.288 119 L C -0.035 176.865 176.870 0.050 0.000 1.033 119 L CA -0.394 54.468 54.840 0.037 0.000 0.807 119 L CB 1.641 43.558 42.059 -0.236 0.000 1.209 119 L HN 0.735 nan 8.230 nan 0.000 0.423 120 V N 6.352 126.289 119.914 0.039 0.000 2.294 120 V HA 0.353 4.473 4.120 -0.000 0.000 0.272 120 V C -2.025 173.912 176.094 -0.261 0.000 1.027 120 V CA -1.586 60.656 62.300 -0.098 0.000 0.823 120 V CB 1.101 32.893 31.823 -0.052 0.000 1.030 120 V HN 0.626 nan 8.190 nan 0.000 0.457 121 P HA 0.197 nan 4.420 nan 0.000 0.268 121 P C -0.714 176.118 177.300 -0.780 0.000 1.204 121 P CA 0.307 62.885 63.100 -0.870 0.000 0.768 121 P CB 2.066 33.056 31.700 -1.182 0.000 0.842 122 V N 3.053 122.393 119.914 -0.957 0.000 2.891 122 V HA 0.341 4.461 4.120 -0.000 0.000 0.304 122 V C 0.771 176.540 176.094 -0.541 0.000 1.171 122 V CA 0.026 61.915 62.300 -0.685 0.000 0.943 122 V CB 2.137 33.242 31.823 -1.198 0.000 1.037 122 V HN 0.709 nan 8.190 nan 0.000 0.427 123 T N 0.926 115.325 114.554 -0.257 0.000 2.990 123 T HA 0.384 4.734 4.350 -0.000 0.000 0.249 123 T C 0.459 175.129 174.700 -0.050 0.000 1.039 123 T CA 0.582 62.571 62.100 -0.186 0.000 1.036 123 T CB -0.025 68.758 68.868 -0.141 0.000 0.994 123 T HN 1.646 nan 8.240 nan 0.000 0.489 124 S N 0.819 116.571 115.700 0.087 0.000 2.556 124 S HA 0.640 5.110 4.470 -0.000 0.000 0.280 124 S C -1.242 173.657 174.600 0.498 0.000 1.141 124 S CA -1.355 56.978 58.200 0.222 0.000 0.883 124 S CB 0.858 64.167 63.200 0.182 0.000 1.103 124 S HN 0.581 nan 8.310 nan 0.000 0.453 125 F N 0.392 120.591 119.950 0.414 0.000 2.577 125 F HA 1.024 5.551 4.527 -0.000 0.000 0.318 125 F C -0.241 175.638 175.800 0.131 0.000 1.065 125 F CA -1.043 57.196 58.000 0.397 0.000 0.929 125 F CB 1.085 40.325 39.000 0.400 0.000 1.237 125 F HN 0.919 nan 8.300 nan 0.000 0.468 126 A N 1.268 123.986 122.820 -0.170 0.000 2.311 126 A HA 0.842 5.162 4.320 -0.000 0.000 0.334 126 A C -0.907 176.605 177.584 -0.119 0.000 1.139 126 A CA -0.618 51.014 52.037 -0.675 0.000 0.830 126 A CB 1.147 19.261 19.000 -1.478 0.000 1.234 126 A HN 0.749 nan 8.150 nan 0.000 0.483 127 E N 0.568 120.681 120.200 -0.145 0.000 2.290 127 E HA 0.360 4.710 4.350 -0.000 0.000 0.274 127 E C -2.886 173.616 176.600 -0.163 0.000 0.889 127 E CA -1.830 54.523 56.400 -0.079 0.000 0.760 127 E CB 1.698 31.513 29.700 0.191 0.000 1.206 127 E HN 0.286 nan 8.360 nan 0.000 0.419 128 P HA -0.043 nan 4.420 nan 0.000 0.263 128 P C -0.195 177.085 177.300 -0.034 0.000 1.175 128 P CA 0.477 63.497 63.100 -0.133 0.000 0.761 128 P CB 0.446 32.059 31.700 -0.144 0.000 0.794 129 D N 4.017 124.420 120.400 0.005 0.000 2.607 129 D HA 0.144 4.783 4.640 -0.000 0.000 0.318 129 D C -1.530 174.796 176.300 0.043 0.000 1.212 129 D CA -2.135 51.887 54.000 0.037 0.000 0.861 129 D CB 0.223 41.033 40.800 0.017 0.000 1.064 129 D HN 0.144 nan 8.370 nan 0.000 0.500 130 P HA -0.116 nan 4.420 nan 0.000 0.223 130 P C 0.970 178.293 177.300 0.038 0.000 1.144 130 P CA 0.514 63.640 63.100 0.043 0.000 0.783 130 P CB 0.235 31.964 31.700 0.049 0.000 0.771 131 A N -0.496 122.350 122.820 0.044 0.000 2.235 131 A HA 0.105 4.424 4.320 -0.000 0.000 0.208 131 A C 1.907 179.509 177.584 0.030 0.000 1.172 131 A CA 0.829 52.888 52.037 0.037 0.000 0.786 131 A CB -0.588 18.438 19.000 0.043 0.000 0.804 131 A HN 0.190 nan 8.150 nan 0.000 0.479 132 S N -1.190 114.528 115.700 0.030 0.000 2.687 132 S HA 0.157 4.627 4.470 -0.000 0.000 0.247 132 S C 0.650 175.266 174.600 0.026 0.000 1.050 132 S CA -0.484 57.731 58.200 0.026 0.000 1.063 132 S CB 0.231 63.446 63.200 0.025 0.000 1.039 132 S HN 0.575 nan 8.310 nan 0.000 0.580 133 K N 3.074 123.490 120.400 0.026 0.000 2.414 133 K HA 0.026 4.345 4.320 -0.000 0.000 0.272 133 K C 0.294 176.905 176.600 0.017 0.000 0.993 133 K CA 0.175 56.476 56.287 0.023 0.000 0.964 133 K CB 0.417 32.928 32.500 0.018 0.000 0.925 133 K HN 0.414 nan 8.250 nan 0.000 0.487 134 Q N 1.623 121.432 119.800 0.015 0.000 2.195 134 Q HA 0.121 4.461 4.340 -0.000 0.000 0.250 134 Q C 0.326 176.329 176.000 0.005 0.000 0.988 134 Q CA -0.774 55.036 55.803 0.011 0.000 0.911 134 Q CB 1.125 29.871 28.738 0.012 0.000 1.258 134 Q HN 0.541 nan 8.270 nan 0.000 0.475 135 E N 1.451 121.653 120.200 0.004 0.000 2.028 135 E HA -0.136 4.214 4.350 -0.000 0.000 0.217 135 E C 0.800 177.398 176.600 -0.004 0.000 1.039 135 E CA 2.186 58.586 56.400 -0.000 0.000 0.882 135 E CB -0.763 28.938 29.700 0.001 0.000 0.794 135 E HN 0.814 nan 8.360 nan 0.000 0.488 136 G N -0.559 108.239 108.800 -0.003 0.000 3.458 136 G HA2 0.487 4.447 3.960 -0.000 0.000 0.256 136 G HA3 0.487 4.447 3.960 -0.000 0.000 0.256 136 G C -0.146 174.750 174.900 -0.006 0.000 0.938 136 G CA 0.308 45.404 45.100 -0.006 0.000 1.890 136 G HN 0.338 nan 8.290 nan 0.000 0.639 137 G N -0.264 108.530 108.800 -0.010 0.000 2.698 137 G HA2 0.427 4.386 3.960 -0.000 0.000 0.293 137 G HA3 0.427 4.386 3.960 -0.000 0.000 0.293 137 G C -0.780 174.104 174.900 -0.027 0.000 1.437 137 G CA -0.975 44.119 45.100 -0.009 0.000 0.852 137 G HN 0.317 nan 8.290 nan 0.000 0.499 138 N N -1.120 117.555 118.700 -0.040 0.000 2.381 138 N HA 0.333 5.072 4.740 -0.000 0.000 0.254 138 N C 0.190 175.690 175.510 -0.017 0.000 1.264 138 N CA -0.585 52.405 53.050 -0.099 0.000 0.942 138 N CB 1.460 39.793 38.487 -0.257 0.000 1.190 138 N HN 0.172 nan 8.380 nan 0.000 0.495 139 V N 3.621 123.519 119.914 -0.026 0.000 2.450 139 V HA 0.078 4.198 4.120 -0.000 0.000 0.281 139 V C -1.511 174.661 176.094 0.130 0.000 1.019 139 V CA -0.708 61.619 62.300 0.045 0.000 1.062 139 V CB 0.085 31.930 31.823 0.036 0.000 0.979 139 V HN 0.645 nan 8.190 nan 0.000 0.477 140 P HA 0.294 nan 4.420 nan 0.000 0.279 140 P C -0.806 176.530 177.300 0.061 0.000 1.282 140 P CA -0.632 62.534 63.100 0.110 0.000 0.788 140 P CB 1.197 32.945 31.700 0.079 0.000 1.139 141 N N -1.738 116.980 118.700 0.030 0.000 2.312 141 N HA 0.562 5.302 4.740 -0.000 0.000 0.296 141 N C -1.127 174.298 175.510 -0.141 0.000 1.193 141 N CA -0.516 52.470 53.050 -0.107 0.000 0.773 141 N CB 2.187 40.506 38.487 -0.279 0.000 1.435 141 N HN 0.436 nan 8.380 nan 0.000 0.484 142 A N 0.668 123.335 122.820 -0.255 0.000 2.318 142 A HA 0.630 4.950 4.320 -0.000 0.000 0.324 142 A C -1.448 175.783 177.584 -0.589 0.000 1.170 142 A CA -0.582 51.258 52.037 -0.327 0.000 0.810 142 A CB 0.375 19.180 19.000 -0.325 0.000 1.198 142 A HN 0.590 nan 8.150 nan 0.000 0.484 143 W N 1.742 122.772 121.300 -0.449 0.000 2.390 143 W HA 0.642 5.302 4.660 -0.000 0.000 0.312 143 W C -0.789 175.324 176.519 -0.676 0.000 1.123 143 W CA -0.050 57.050 57.345 -0.409 0.000 1.202 143 W CB 1.064 30.387 29.460 -0.228 0.000 1.251 143 W HN 0.508 nan 8.180 nan 0.000 0.511 144 F N 2.223 121.954 119.950 -0.364 0.000 2.492 144 F HA 0.819 5.346 4.527 -0.000 0.000 0.327 144 F C 0.512 176.100 175.800 -0.354 0.000 1.079 144 F CA -0.998 56.724 58.000 -0.464 0.000 0.967 144 F CB 1.594 40.078 39.000 -0.861 0.000 1.169 144 F HN 0.380 nan 8.300 nan 0.000 0.472 145 A N 1.849 124.686 122.820 0.030 0.000 2.609 145 A HA 0.661 4.981 4.320 -0.000 0.000 0.291 145 A C 0.436 178.054 177.584 0.056 0.000 1.096 145 A CA -0.804 51.254 52.037 0.036 0.000 0.684 145 A CB 1.591 20.591 19.000 0.001 0.000 1.282 145 A HN 0.707 nan 8.150 nan 0.000 0.412 146 R N 0.346 120.861 120.500 0.024 0.000 2.075 146 R HA 0.022 4.362 4.340 -0.000 0.000 0.232 146 R C -0.035 176.274 176.300 0.015 0.000 1.126 146 R CA 2.817 58.926 56.100 0.016 0.000 0.963 146 R CB -0.246 30.039 30.300 -0.025 0.000 0.858 146 R HN 0.939 nan 8.270 nan 0.000 0.435 147 D N -3.598 116.803 120.400 0.001 0.000 2.713 147 D HA 0.086 4.726 4.640 -0.000 0.000 0.306 147 D C -0.142 176.150 176.300 -0.012 0.000 1.299 147 D CA -0.687 53.313 54.000 -0.000 0.000 0.823 147 D CB 0.072 40.873 40.800 0.000 0.000 1.353 147 D HN -0.032 nan 8.370 nan 0.000 0.447 148 E N -0.608 119.584 120.200 -0.014 0.000 2.268 148 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 148 E C 1.456 178.039 176.600 -0.029 0.000 0.995 148 E CA 1.077 57.462 56.400 -0.024 0.000 0.836 148 E CB -0.140 29.547 29.700 -0.022 0.000 0.763 148 E HN 0.485 nan 8.360 nan 0.000 0.491 149 A N 0.990 123.797 122.820 -0.022 0.000 2.238 149 A HA -0.018 4.302 4.320 -0.000 0.000 0.208 149 A C 0.406 177.970 177.584 -0.032 0.000 1.177 149 A CA 0.036 52.060 52.037 -0.022 0.000 0.804 149 A CB -0.191 18.803 19.000 -0.010 0.000 0.823 149 A HN 0.108 nan 8.150 nan 0.000 0.482 150 K N 0.705 121.082 120.400 -0.038 0.000 3.257 150 K HA -0.113 4.207 4.320 -0.000 0.000 0.270 150 K C -0.348 176.208 176.600 -0.073 0.000 0.984 150 K CA 0.426 56.680 56.287 -0.054 0.000 0.739 150 K CB -1.973 30.489 32.500 -0.063 0.000 1.351 150 K HN 0.454 nan 8.250 nan 0.000 0.463 151 S N 0.789 116.453 115.700 -0.060 0.000 2.558 151 S HA 0.049 4.518 4.470 -0.000 0.000 0.288 151 S C 0.714 175.214 174.600 -0.166 0.000 1.318 151 S CA -0.540 57.618 58.200 -0.069 0.000 1.056 151 S CB 0.551 63.733 63.200 -0.031 0.000 0.853 151 S HN 0.350 nan 8.310 nan 0.000 0.505 155 F N 2.022 121.696 119.950 -0.460 0.000 2.389 155 F HA 0.601 5.128 4.527 -0.000 0.000 0.337 155 F C 0.787 176.300 175.800 -0.479 0.000 1.112 155 F CA -1.014 56.613 58.000 -0.620 0.000 1.192 155 F CB 0.962 39.300 39.000 -1.104 0.000 1.185 155 F HN 0.527 nan 8.300 nan 0.000 0.552 156 A N 2.619 125.210 122.820 -0.381 0.000 2.457 156 A HA 0.536 4.856 4.320 -0.000 0.000 0.298 156 A C 0.545 177.972 177.584 -0.262 0.000 1.288 156 A CA 0.124 51.559 52.037 -1.004 0.000 0.956 156 A CB -1.006 17.051 19.000 -1.572 0.000 1.135 156 A HN 0.877 nan 8.150 nan 0.000 0.535 157 G N 0.981 109.901 108.800 0.199 0.000 2.462 157 G HA2 0.603 4.563 3.960 -0.000 0.000 0.319 157 G HA3 0.603 4.563 3.960 -0.000 0.000 0.319 157 G C -0.553 174.755 174.900 0.680 0.000 1.171 157 G CA -0.595 44.799 45.100 0.489 0.000 0.920 157 G HN 0.653 nan 8.290 nan 0.000 0.499 158 I N 0.762 121.609 120.570 0.461 0.000 2.548 158 I HA 0.268 4.437 4.170 -0.000 0.000 0.287 158 I C -0.715 175.536 176.117 0.224 0.000 1.103 158 I CA -0.852 60.640 61.300 0.320 0.000 1.049 158 I CB 2.359 40.471 38.000 0.188 0.000 1.232 158 I HN 0.867 nan 8.210 nan 0.000 0.429 159 H N 4.933 124.072 119.070 0.114 0.000 2.670 159 H HA 0.837 5.393 4.556 -0.000 0.000 0.361 159 H C -1.628 173.644 175.328 -0.094 0.000 1.169 159 H CA -1.033 55.050 56.048 0.059 0.000 1.198 159 H CB 2.045 31.895 29.762 0.147 0.000 1.700 159 H HN 0.164 nan 8.280 nan 0.000 0.542 160 V N 3.885 123.626 119.914 -0.288 0.000 2.398 160 V HA 0.304 4.424 4.120 -0.000 0.000 0.282 160 V C -2.399 173.700 176.094 0.009 0.000 1.014 160 V CA -1.565 60.475 62.300 -0.434 0.000 0.838 160 V CB 1.343 32.590 31.823 -0.960 0.000 1.018 160 V HN 0.839 nan 8.190 nan 0.000 0.432 161 P HA 0.104 nan 4.420 nan 0.000 0.271 161 P C -0.432 177.014 177.300 0.243 0.000 1.216 161 P CA 0.153 63.406 63.100 0.256 0.000 0.776 161 P CB 0.698 32.565 31.700 0.278 0.000 0.881 162 Q N 0.109 120.038 119.800 0.216 0.000 2.423 162 Q HA -0.197 4.143 4.340 -0.000 0.000 0.368 162 Q C -0.798 175.348 176.000 0.244 0.000 1.371 162 Q CA 1.359 57.276 55.803 0.190 0.000 1.106 162 Q CB -1.509 27.310 28.738 0.135 0.000 1.263 162 Q HN 0.708 nan 8.270 nan 0.000 0.325 163 W N 4.060 125.389 121.300 0.047 0.000 2.376 163 W HA 0.281 4.941 4.660 -0.000 0.000 0.312 163 W C 0.037 176.580 176.519 0.039 0.000 1.060 163 W CA -0.789 56.578 57.345 0.038 0.000 1.221 163 W CB 1.020 30.483 29.460 0.005 0.000 1.281 163 W HN 0.146 nan 8.180 nan 0.000 0.456 164 K N 4.374 124.498 120.400 -0.459 0.000 2.227 164 K HA 0.522 4.842 4.320 -0.000 0.000 0.280 164 K C -0.541 175.832 176.600 -0.378 0.000 1.041 164 K CA -0.190 55.910 56.287 -0.312 0.000 0.905 164 K CB 1.421 33.766 32.500 -0.257 0.000 1.068 164 K HN 0.520 nan 8.250 nan 0.000 0.470 165 S N 0.093 115.729 115.700 -0.107 0.000 2.663 165 S HA 0.219 4.689 4.470 -0.000 0.000 0.264 165 S C -1.102 173.521 174.600 0.037 0.000 1.112 165 S CA -1.047 57.145 58.200 -0.013 0.000 0.823 165 S CB 0.627 63.916 63.200 0.148 0.000 1.111 165 S HN 0.227 nan 8.310 nan 0.000 0.476 166 V N 3.350 123.292 119.914 0.046 0.000 2.284 166 V HA 0.366 4.486 4.120 -0.000 0.000 0.260 166 V C 1.331 177.458 176.094 0.054 0.000 1.084 166 V CA -0.619 61.705 62.300 0.040 0.000 0.894 166 V CB 0.202 32.040 31.823 0.025 0.000 1.119 166 V HN 0.781 nan 8.190 nan 0.000 0.484 167 R N 2.605 123.143 120.500 0.062 0.000 2.062 167 R HA 0.102 4.442 4.340 -0.000 0.000 0.229 167 R C 0.403 176.725 176.300 0.037 0.000 1.128 167 R CA 0.971 57.106 56.100 0.059 0.000 0.960 167 R CB 0.075 30.416 30.300 0.069 0.000 0.855 167 R HN 0.466 nan 8.270 nan 0.000 0.432 168 K N 0.563 120.983 120.400 0.034 0.000 2.463 168 K HA 0.155 4.475 4.320 -0.000 0.000 0.255 168 K C 0.636 177.248 176.600 0.021 0.000 0.942 168 K CA -0.264 56.037 56.287 0.024 0.000 0.814 168 K CB 3.019 35.534 32.500 0.026 0.000 1.122 168 K HN -0.230 nan 8.250 nan 0.000 0.425 169 V N 4.076 123.999 119.914 0.015 0.000 2.313 169 V HA -0.332 3.787 4.120 -0.000 0.000 0.253 169 V C 2.233 178.335 176.094 0.013 0.000 1.070 169 V CA 2.259 64.567 62.300 0.012 0.000 1.057 169 V CB -0.275 31.553 31.823 0.007 0.000 0.653 169 V HN 0.806 nan 8.190 nan 0.000 0.450 170 R N -0.646 119.862 120.500 0.015 0.000 2.096 170 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 170 R C 1.801 178.111 176.300 0.018 0.000 1.127 170 R CA 2.027 58.136 56.100 0.015 0.000 0.968 170 R CB -0.312 29.997 30.300 0.016 0.000 0.861 170 R HN 0.605 nan 8.270 nan 0.000 0.440 171 D N -0.597 119.816 120.400 0.021 0.000 2.347 171 D HA 0.122 4.762 4.640 -0.000 0.000 0.213 171 D C 1.000 177.313 176.300 0.022 0.000 0.985 171 D CA 1.006 55.021 54.000 0.024 0.000 0.879 171 D CB 0.279 41.097 40.800 0.030 0.000 0.919 171 D HN 0.480 nan 8.370 nan 0.000 0.526 172 G N 0.557 109.368 108.800 0.019 0.000 2.562 172 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.250 172 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.250 172 G C -0.473 174.437 174.900 0.016 0.000 1.269 172 G CA -0.453 44.656 45.100 0.015 0.000 0.919 172 G HN 0.259 nan 8.290 nan 0.000 0.574 173 L N 2.402 123.630 121.223 0.008 0.000 2.360 173 L HA 0.625 4.965 4.340 -0.000 0.000 0.276 173 L C 1.186 178.060 176.870 0.007 0.000 1.121 173 L CA 1.149 55.990 54.840 0.001 0.000 0.845 173 L CB 0.050 42.100 42.059 -0.014 0.000 1.143 173 L HN 1.406 nan 8.230 nan 0.000 0.452 174 T N 0.399 114.962 114.554 0.015 0.000 2.883 174 T HA 0.542 4.892 4.350 -0.000 0.000 0.296 174 T C -0.290 174.427 174.700 0.029 0.000 1.117 174 T CA -0.657 61.459 62.100 0.028 0.000 1.006 174 T CB 1.804 70.701 68.868 0.049 0.000 1.191 174 T HN 0.481 nan 8.240 nan 0.000 0.508 175 T N 2.635 117.215 114.554 0.043 0.000 2.842 175 T HA 0.500 4.850 4.350 -0.000 0.000 0.308 175 T C -1.167 173.594 174.700 0.101 0.000 1.041 175 T CA -0.673 61.461 62.100 0.057 0.000 0.964 175 T CB 0.220 69.111 68.868 0.039 0.000 0.972 175 T HN 0.634 nan 8.240 nan 0.000 0.460 176 D N 2.146 122.635 120.400 0.148 0.000 2.433 176 D HA 0.282 4.922 4.640 -0.000 0.000 0.236 176 D C -0.944 175.475 176.300 0.199 0.000 1.026 176 D CA -0.756 53.341 54.000 0.163 0.000 0.884 176 D CB 1.882 42.777 40.800 0.159 0.000 1.384 176 D HN 0.299 nan 8.370 nan 0.000 0.477 177 D N 1.296 121.809 120.400 0.189 0.000 2.277 177 D HA 0.334 4.973 4.640 -0.000 0.000 0.249 177 D C 0.006 176.438 176.300 0.220 0.000 1.134 177 D CA -0.020 54.105 54.000 0.208 0.000 0.863 177 D CB 1.580 42.498 40.800 0.197 0.000 1.143 177 D HN 0.177 nan 8.370 nan 0.000 0.458 178 L N 2.398 123.732 121.223 0.184 0.000 2.319 178 L HA 0.593 4.933 4.340 -0.000 0.000 0.267 178 L C -0.520 176.489 176.870 0.232 0.000 1.011 178 L CA -1.197 53.731 54.840 0.146 0.000 0.818 178 L CB 1.329 43.361 42.059 -0.044 0.000 1.316 178 L HN 0.419 nan 8.230 nan 0.000 0.432 179 Y N -0.469 119.890 120.300 0.098 0.000 2.638 179 Y HA 0.898 5.448 4.550 -0.000 0.000 0.335 179 Y C -0.659 175.357 175.900 0.193 0.000 1.155 179 Y CA -0.743 57.439 58.100 0.136 0.000 1.046 179 Y CB 1.836 40.404 38.460 0.180 0.000 1.303 179 Y HN 0.647 nan 8.280 nan 0.000 0.460 180 G N 0.808 109.733 108.800 0.207 0.000 2.550 180 G HA2 0.599 4.559 3.960 -0.000 0.000 0.293 180 G HA3 0.599 4.559 3.960 -0.000 0.000 0.293 180 G C -2.203 172.841 174.900 0.240 0.000 1.402 180 G CA -0.619 44.520 45.100 0.064 0.000 0.784 180 G HN 1.180 nan 8.290 nan 0.000 0.482 181 F N -1.688 118.258 119.950 -0.006 0.000 2.643 181 F HA 0.838 5.365 4.527 -0.000 0.000 0.314 181 F C -1.059 174.646 175.800 -0.158 0.000 1.096 181 F CA -1.595 56.356 58.000 -0.081 0.000 0.953 181 F CB 1.002 39.881 39.000 -0.202 0.000 1.345 181 F HN 0.397 nan 8.300 nan 0.000 0.468 182 L N 1.778 123.058 121.223 0.094 0.000 2.417 182 L HA 0.586 4.926 4.340 -0.000 0.000 0.268 182 L C 0.536 177.401 176.870 -0.008 0.000 1.158 182 L CA 0.328 55.163 54.840 -0.008 0.000 0.819 182 L CB 1.195 43.265 42.059 0.018 0.000 1.112 182 L HN 0.967 nan 8.230 nan 0.000 0.458 183 T N -1.740 112.781 114.554 -0.056 0.000 2.907 183 T HA 0.839 5.189 4.350 -0.000 0.000 0.290 183 T C -0.239 174.439 174.700 -0.036 0.000 1.066 183 T CA -0.683 61.386 62.100 -0.052 0.000 1.012 183 T CB 2.131 70.957 68.868 -0.072 0.000 1.184 183 T HN 0.635 nan 8.240 nan 0.000 0.522 184 T N -1.042 113.489 114.554 -0.039 0.000 2.645 184 T HA 0.354 4.703 4.350 -0.000 0.000 0.300 184 T C -1.631 173.048 174.700 -0.034 0.000 1.210 184 T CA -0.689 61.394 62.100 -0.029 0.000 1.034 184 T CB 1.230 70.077 68.868 -0.034 0.000 1.537 184 T HN 0.685 nan 8.240 nan 0.000 0.492 185 D N 2.951 123.334 120.400 -0.029 0.000 2.399 185 D HA 0.299 4.939 4.640 -0.000 0.000 0.241 185 D C -2.052 174.222 176.300 -0.042 0.000 1.133 185 D CA -0.613 53.366 54.000 -0.035 0.000 0.890 185 D CB 0.936 41.722 40.800 -0.024 0.000 1.201 185 D HN 0.360 nan 8.370 nan 0.000 0.432 186 P HA 0.086 nan 4.420 nan 0.000 0.278 186 P C -0.364 176.916 177.300 -0.033 0.000 1.238 186 P CA -0.489 62.582 63.100 -0.048 0.000 0.794 186 P CB 1.245 32.912 31.700 -0.055 0.000 0.955 187 N N 0.961 119.643 118.700 -0.031 0.000 2.476 187 N HA 0.111 4.851 4.740 -0.000 0.000 0.287 187 N C 0.187 175.699 175.510 0.003 0.000 1.262 187 N CA -0.756 52.286 53.050 -0.013 0.000 0.980 187 N CB 0.439 38.921 38.487 -0.009 0.000 1.163 187 N HN 0.220 nan 8.380 nan 0.000 0.592 188 D N -0.460 119.949 120.400 0.015 0.000 2.351 188 D HA -0.088 4.552 4.640 -0.000 0.000 0.216 188 D C 1.470 177.800 176.300 0.050 0.000 0.968 188 D CA 0.658 54.675 54.000 0.028 0.000 0.899 188 D CB -0.030 40.786 40.800 0.026 0.000 0.907 188 D HN 0.389 nan 8.370 nan 0.000 0.514 189 L N -0.258 121.000 121.223 0.058 0.000 2.298 189 L HA 0.002 4.342 4.340 -0.000 0.000 0.209 189 L C 1.919 178.877 176.870 0.147 0.000 1.084 189 L CA 0.796 55.703 54.840 0.112 0.000 0.816 189 L CB 0.275 42.411 42.059 0.128 0.000 0.967 189 L HN -0.208 nan 8.230 nan 0.000 0.460 190 V N -0.881 119.051 119.914 0.030 0.000 2.575 190 V HA -0.074 4.046 4.120 -0.000 0.000 0.242 190 V C 2.419 178.555 176.094 0.071 0.000 1.045 190 V CA 1.170 63.458 62.300 -0.020 0.000 1.065 190 V CB -0.381 31.318 31.823 -0.207 0.000 0.717 190 V HN 0.356 nan 8.190 nan 0.000 0.467 191 K N 0.650 121.070 120.400 0.033 0.000 2.059 191 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 191 K C -0.306 176.328 176.600 0.058 0.000 1.050 191 K CA 2.284 58.586 56.287 0.026 0.000 0.927 191 K CB -1.089 31.415 32.500 0.007 0.000 0.714 191 K HN 0.372 nan 8.250 nan 0.000 0.447 192 P HA -0.142 nan 4.420 nan 0.000 0.221 192 P C 0.791 178.152 177.300 0.102 0.000 1.145 192 P CA 1.235 64.381 63.100 0.077 0.000 0.795 192 P CB 0.109 31.855 31.700 0.077 0.000 0.775 193 I N -3.873 116.789 120.570 0.153 0.000 2.899 193 I HA 0.043 4.213 4.170 -0.000 0.000 0.257 193 I C 1.261 177.513 176.117 0.226 0.000 1.115 193 I CA 0.248 61.660 61.300 0.187 0.000 1.451 193 I CB 0.043 38.208 38.000 0.276 0.000 1.251 193 I HN -0.073 nan 8.210 nan 0.000 0.456 194 H N 1.347 120.475 119.070 0.097 0.000 2.800 194 H HA 0.205 4.761 4.556 -0.000 0.000 0.322 194 H C 0.008 175.360 175.328 0.039 0.000 0.979 194 H CA -0.189 55.899 56.048 0.066 0.000 1.277 194 H CB 1.665 31.473 29.762 0.077 0.000 1.484 194 H HN 0.110 nan 8.280 nan 0.000 0.512 195 E N 3.954 124.055 120.200 -0.166 0.000 2.442 195 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 195 E C 1.613 178.034 176.600 -0.298 0.000 1.030 195 E CA 0.032 56.328 56.400 -0.174 0.000 0.869 195 E CB 0.505 30.159 29.700 -0.076 0.000 0.857 195 E HN 0.594 nan 8.360 nan 0.000 0.505 196 K N 0.007 120.041 120.400 -0.612 0.000 2.002 196 K HA -0.058 4.262 4.320 -0.000 0.000 0.209 196 K C 0.270 176.690 176.600 -0.299 0.000 1.048 196 K CA 1.252 57.267 56.287 -0.452 0.000 0.930 196 K CB 0.113 32.333 32.500 -0.466 0.000 0.714 196 K HN 0.120 nan 8.250 nan 0.000 0.438 200 V N 1.452 121.311 119.914 -0.092 0.000 2.530 200 V HA 0.342 4.462 4.120 -0.000 0.000 0.282 200 V C 0.442 176.458 176.094 -0.130 0.000 1.048 200 V CA -0.047 62.181 62.300 -0.120 0.000 0.997 200 V CB 0.663 32.397 31.823 -0.149 0.000 0.987 200 V HN 0.339 nan 8.190 nan 0.000 0.477 201 L N 5.833 126.959 121.223 -0.162 0.000 2.386 201 L HA 0.592 4.932 4.340 -0.000 0.000 0.271 201 L C -0.721 176.040 176.870 -0.182 0.000 0.993 201 L CA -0.451 54.265 54.840 -0.207 0.000 0.819 201 L CB 2.054 43.983 42.059 -0.217 0.000 1.294 201 L HN 0.422 nan 8.230 nan 0.000 0.414 202 L N 4.166 125.272 121.223 -0.196 0.000 2.280 202 L HA 0.392 4.732 4.340 -0.000 0.000 0.287 202 L C 0.594 177.419 176.870 -0.076 0.000 1.023 202 L CA -0.305 54.468 54.840 -0.112 0.000 0.819 202 L CB 1.491 43.488 42.059 -0.103 0.000 1.212 202 L HN 0.669 nan 8.230 nan 0.000 0.420 203 L N 1.448 122.654 121.223 -0.029 0.000 2.463 203 L HA 0.134 4.474 4.340 -0.000 0.000 0.219 203 L C 1.088 178.021 176.870 0.104 0.000 1.088 203 L CA 0.405 55.243 54.840 -0.003 0.000 0.849 203 L CB 0.202 42.260 42.059 -0.002 0.000 1.012 203 L HN 0.716 nan 8.230 nan 0.000 0.468 204 T N -4.175 110.466 114.554 0.144 0.000 2.940 204 T HA 0.289 4.639 4.350 -0.000 0.000 0.288 204 T C 0.714 175.610 174.700 0.326 0.000 1.045 204 T CA -0.743 61.500 62.100 0.238 0.000 1.018 204 T CB 2.569 71.523 68.868 0.143 0.000 1.151 204 T HN -0.059 nan 8.240 nan 0.000 0.529 205 R N 0.461 121.171 120.500 0.349 0.000 2.066 205 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 205 R C 2.246 178.653 176.300 0.178 0.000 1.131 205 R CA 1.863 58.149 56.100 0.310 0.000 0.955 205 R CB -0.313 30.030 30.300 0.072 0.000 0.851 205 R HN 0.841 nan 8.270 nan 0.000 0.432 206 E N 0.785 121.056 120.200 0.119 0.000 2.171 206 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 206 E C 1.536 178.196 176.600 0.100 0.000 0.997 206 E CA 1.580 58.032 56.400 0.087 0.000 0.810 206 E CB -0.304 29.434 29.700 0.063 0.000 0.738 206 E HN 0.616 nan 8.360 nan 0.000 0.467 207 E N 0.678 120.946 120.200 0.113 0.000 2.072 207 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 207 E C 2.302 178.985 176.600 0.137 0.000 0.982 207 E CA 1.732 58.195 56.400 0.106 0.000 0.803 207 E CB -0.223 29.521 29.700 0.073 0.000 0.755 207 E HN 0.503 nan 8.360 nan 0.000 0.453 208 T N -0.155 114.481 114.554 0.137 0.000 2.821 208 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 208 T C 1.728 176.520 174.700 0.153 0.000 1.046 208 T CA 0.738 62.907 62.100 0.116 0.000 1.139 208 T CB -0.040 68.850 68.868 0.037 0.000 0.871 208 T HN -0.041 nan 8.240 nan 0.000 0.454 209 E N 1.142 121.419 120.200 0.129 0.000 2.072 209 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 209 E C 2.354 179.016 176.600 0.104 0.000 0.985 209 E CA 0.708 57.167 56.400 0.098 0.000 0.801 209 E CB -0.275 29.468 29.700 0.071 0.000 0.750 209 E HN 0.436 nan 8.360 nan 0.000 0.452 210 I N 0.516 121.158 120.570 0.121 0.000 2.163 210 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 210 I C 1.771 177.975 176.117 0.145 0.000 1.085 210 I CA 0.777 62.145 61.300 0.114 0.000 1.347 210 I CB -1.192 36.881 38.000 0.122 0.000 1.044 210 I HN 0.225 nan 8.210 nan 0.000 0.408 214 A N 3.865 126.678 122.820 -0.011 0.000 2.371 214 A HA 0.486 4.806 4.320 -0.000 0.000 0.257 214 A C -2.213 175.365 177.584 -0.010 0.000 1.089 214 A CA -1.055 50.979 52.037 -0.006 0.000 0.794 214 A CB -0.162 18.840 19.000 0.002 0.000 1.029 214 A HN -0.077 nan 8.150 nan 0.000 0.488 215 P HA -0.086 nan 4.420 nan 0.000 0.269 215 P C 0.887 178.221 177.300 0.057 0.000 1.215 215 P CA -0.345 62.785 63.100 0.051 0.000 0.780 215 P CB 0.435 32.165 31.700 0.050 0.000 0.898 216 W N 2.515 123.754 121.300 -0.101 0.000 2.305 216 W HA -0.243 4.417 4.660 -0.000 0.000 0.308 216 W C 0.843 177.251 176.519 -0.185 0.000 1.226 216 W CA 1.830 59.077 57.345 -0.164 0.000 1.253 216 W CB -0.377 29.015 29.460 -0.114 0.000 1.146 216 W HN 0.355 nan 8.180 nan 0.000 0.507 217 D N -0.110 120.209 120.400 -0.135 0.000 2.311 217 D HA -0.186 4.454 4.640 -0.000 0.000 0.212 217 D C 1.923 178.051 176.300 -0.287 0.000 0.972 217 D CA 1.492 55.352 54.000 -0.233 0.000 0.887 217 D CB -0.167 40.617 40.800 -0.027 0.000 0.915 217 D HN 0.477 nan 8.370 nan 0.000 0.497 218 E N -0.670 119.402 120.200 -0.213 0.000 2.152 218 E HA 0.084 4.434 4.350 -0.000 0.000 0.195 218 E C 1.953 178.442 176.600 -0.185 0.000 0.934 218 E CA 0.395 56.750 56.400 -0.075 0.000 0.869 218 E CB 0.088 29.783 29.700 -0.008 0.000 0.842 218 E HN 0.071 nan 8.360 nan 0.000 0.472 219 A N 2.644 125.313 122.820 -0.252 0.000 1.978 219 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 219 A C 2.095 179.438 177.584 -0.402 0.000 1.170 219 A CA 2.007 53.925 52.037 -0.199 0.000 0.636 219 A CB -0.701 18.188 19.000 -0.184 0.000 0.810 219 A HN 0.381 nan 8.150 nan 0.000 0.448 220 K N -0.772 118.949 120.400 -1.132 0.000 2.280 220 K HA -0.197 4.123 4.320 -0.000 0.000 0.202 220 K C 1.333 177.559 176.600 -0.622 0.000 1.047 220 K CA 1.796 57.281 56.287 -1.336 0.000 0.942 220 K CB -0.611 30.668 32.500 -2.035 0.000 0.739 220 K HN 0.678 nan 8.250 nan 0.000 0.457 221 H N 0.717 119.596 119.070 -0.317 0.000 2.524 221 H HA 0.026 4.581 4.556 -0.000 0.000 0.282 221 H C 1.427 176.694 175.328 -0.103 0.000 1.016 221 H CA 0.843 56.786 56.048 -0.175 0.000 1.270 221 H CB 0.064 29.742 29.762 -0.138 0.000 1.394 221 H HN 0.268 nan 8.280 nan 0.000 0.568 222 L N -1.323 119.914 121.223 0.023 0.000 2.599 222 L HA 0.311 4.651 4.340 -0.000 0.000 0.230 222 L C 1.144 177.990 176.870 -0.040 0.000 1.141 222 L CA 0.104 54.952 54.840 0.013 0.000 0.877 222 L CB -0.422 41.666 42.059 0.047 0.000 1.009 222 L HN -0.023 nan 8.230 nan 0.000 0.447 223 A N 1.885 124.675 122.820 -0.050 0.000 3.004 223 A HA 0.594 4.914 4.320 -0.000 0.000 0.286 223 A C 0.432 177.993 177.584 -0.039 0.000 1.632 223 A CA -0.447 51.554 52.037 -0.060 0.000 1.339 223 A CB -0.713 18.262 19.000 -0.041 0.000 1.136 223 A HN 0.639 nan 8.150 nan 0.000 0.577 224 R N 1.086 121.561 120.500 -0.043 0.000 2.739 224 R HA 0.709 5.049 4.340 -0.000 0.000 0.271 224 R C -3.272 173.004 176.300 -0.040 0.000 1.010 224 R CA -1.783 54.299 56.100 -0.030 0.000 0.897 224 R CB 1.146 31.435 30.300 -0.018 0.000 1.236 224 R HN 0.195 nan 8.270 nan 0.000 0.466 225 P HA 0.062 nan 4.420 nan 0.000 0.269 225 P C -0.251 177.030 177.300 -0.032 0.000 1.209 225 P CA -0.275 62.802 63.100 -0.039 0.000 0.776 225 P CB 0.767 32.448 31.700 -0.031 0.000 0.876 226 L N 3.320 124.523 121.223 -0.033 0.000 2.472 226 L HA 0.202 4.542 4.340 -0.000 0.000 0.260 226 L C -1.652 175.215 176.870 -0.006 0.000 1.209 226 L CA -1.733 53.096 54.840 -0.019 0.000 0.817 226 L CB -0.582 41.470 42.059 -0.012 0.000 1.106 226 L HN 0.276 nan 8.230 nan 0.000 0.479 227 P HA 0.015 nan 4.420 nan 0.000 0.271 227 P C 0.048 177.357 177.300 0.015 0.000 1.238 227 P CA -0.185 62.919 63.100 0.007 0.000 0.794 227 P CB 0.401 32.107 31.700 0.010 0.000 0.959 228 N N 0.874 119.585 118.700 0.018 0.000 2.309 228 N HA -0.129 4.611 4.740 -0.000 0.000 0.182 228 N C 0.469 176.002 175.510 0.039 0.000 1.018 228 N CA 1.346 54.412 53.050 0.027 0.000 0.876 228 N CB -0.363 38.139 38.487 0.025 0.000 0.972 228 N HN 0.569 nan 8.380 nan 0.000 0.434 229 D N -0.893 119.528 120.400 0.034 0.000 2.424 229 D HA 0.253 4.893 4.640 -0.000 0.000 0.220 229 D C 1.127 177.451 176.300 0.040 0.000 1.150 229 D CA -0.234 53.789 54.000 0.038 0.000 0.831 229 D CB 0.047 40.864 40.800 0.029 0.000 0.981 229 D HN 0.021 nan 8.370 nan 0.000 0.500 230 A N 0.227 123.072 122.820 0.041 0.000 1.898 230 A HA 0.191 4.511 4.320 -0.000 0.000 0.214 230 A C 1.012 178.631 177.584 0.057 0.000 1.183 230 A CA 0.557 52.617 52.037 0.039 0.000 0.622 230 A CB -0.203 18.814 19.000 0.030 0.000 0.824 230 A HN 0.288 nan 8.150 nan 0.000 0.444 231 L N -0.786 120.487 121.223 0.085 0.000 2.335 231 L HA 0.544 4.883 4.340 -0.000 0.000 0.268 231 L C -0.384 176.564 176.870 0.130 0.000 1.016 231 L CA -0.803 54.113 54.840 0.127 0.000 0.805 231 L CB 1.132 43.309 42.059 0.196 0.000 1.311 231 L HN 0.110 nan 8.230 nan 0.000 0.456 232 I N 0.795 121.451 120.570 0.144 0.000 2.994 232 I HA 0.352 4.522 4.170 -0.000 0.000 0.306 232 I C -0.504 175.647 176.117 0.057 0.000 1.195 232 I CA -0.418 60.936 61.300 0.090 0.000 1.001 232 I CB 2.548 40.570 38.000 0.036 0.000 1.244 232 I HN 0.420 nan 8.210 nan 0.000 0.437 233 I N 4.922 125.467 120.570 -0.041 0.000 2.287 233 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 233 I C 1.311 177.336 176.117 -0.154 0.000 1.069 233 I CA -0.042 61.111 61.300 -0.244 0.000 1.237 233 I CB 0.869 38.736 38.000 -0.222 0.000 1.418 233 I HN 0.434 nan 8.210 nan 0.000 0.481 234 L N 4.484 125.622 121.223 -0.142 0.000 2.179 234 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 234 L C 0.785 177.611 176.870 -0.073 0.000 1.096 234 L CA 0.830 55.623 54.840 -0.080 0.000 0.779 234 L CB 0.107 42.131 42.059 -0.059 0.000 0.922 234 L HN 0.833 nan 8.230 nan 0.000 0.443 235 S N -1.618 114.046 115.700 -0.061 0.000 2.633 235 S HA 0.375 4.844 4.470 -0.000 0.000 0.271 235 S C -0.836 173.794 174.600 0.049 0.000 1.112 235 S CA -1.038 57.149 58.200 -0.022 0.000 0.828 235 S CB 1.593 64.763 63.200 -0.051 0.000 1.086 235 S HN 0.089 nan 8.310 nan 0.000 0.461 236 R N 0.957 121.487 120.500 0.049 0.000 2.358 236 R HA 0.482 4.821 4.340 -0.000 0.000 0.309 236 R C -0.954 175.414 176.300 0.114 0.000 1.026 236 R CA -0.357 55.788 56.100 0.074 0.000 0.909 236 R CB 1.498 31.805 30.300 0.012 0.000 1.153 236 R HN 0.724 nan 8.270 nan 0.000 0.515 237 E N 3.536 123.873 120.200 0.227 0.000 2.235 237 E HA 0.406 4.756 4.350 -0.000 0.000 0.265 237 E C -2.293 174.413 176.600 0.177 0.000 0.940 237 E CA -2.137 54.371 56.400 0.180 0.000 0.819 237 E CB 1.877 31.688 29.700 0.184 0.000 1.206 237 E HN 0.257 nan 8.360 nan 0.000 0.409 238 P HA -0.057 nan 4.420 nan 0.000 0.274 238 P C -0.955 176.447 177.300 0.171 0.000 1.246 238 P CA -0.283 62.900 63.100 0.138 0.000 0.795 238 P CB 0.448 32.212 31.700 0.107 0.000 1.006 239 Y N 0.668 121.011 120.300 0.070 0.000 2.650 239 Y HA 0.295 4.845 4.550 -0.000 0.000 0.331 239 Y C 1.558 177.501 175.900 0.071 0.000 1.165 239 Y CA 2.086 60.228 58.100 0.069 0.000 1.473 239 Y CB -0.489 37.995 38.460 0.040 0.000 1.224 239 Y HN 0.832 nan 8.280 nan 0.000 0.533 240 G N 2.954 111.587 108.800 -0.278 0.000 2.238 240 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 240 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 240 G C 0.311 175.194 174.900 -0.028 0.000 0.996 240 G CA 0.004 45.034 45.100 -0.118 0.000 0.632 240 G HN 0.917 nan 8.290 nan 0.000 0.503 241 S N 0.428 116.138 115.700 0.016 0.000 2.546 241 S HA 0.519 4.989 4.470 -0.000 0.000 0.290 241 S C 0.350 174.943 174.600 -0.013 0.000 1.290 241 S CA 1.249 59.456 58.200 0.012 0.000 1.069 241 S CB 0.944 64.161 63.200 0.029 0.000 0.846 241 S HN 1.456 nan 8.310 nan 0.000 0.495 242 S N 3.125 118.795 115.700 -0.050 0.000 2.569 242 S HA 0.519 4.989 4.470 -0.000 0.000 0.280 242 S C 0.614 175.152 174.600 -0.103 0.000 1.111 242 S CA -0.808 57.352 58.200 -0.066 0.000 0.887 242 S CB 1.068 64.249 63.200 -0.032 0.000 1.095 242 S HN 0.802 nan 8.310 nan 0.000 0.476 243 I N 1.449 121.945 120.570 -0.122 0.000 3.860 243 I HA 0.512 4.682 4.170 -0.000 0.000 0.319 243 I C 0.322 176.386 176.117 -0.088 0.000 1.279 243 I CA -0.112 61.112 61.300 -0.127 0.000 1.220 243 I CB 0.374 38.278 38.000 -0.160 0.000 1.027 243 I HN 0.309 nan 8.210 nan 0.000 0.428 244 V N 0.000 119.873 119.914 -0.068 0.000 2.409 244 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 244 V CA 0.000 62.265 62.300 -0.058 0.000 1.235 244 V CB 0.000 31.786 31.823 -0.062 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556