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 3drq_1_B DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAPXXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYTcNVNH DATA SEQUENCE KPSNTKVDKR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.328 176.300 0.046 0.000 0.893 1 R CA 0.000 56.116 56.100 0.026 0.000 0.921 1 R CB 0.000 30.304 30.300 0.006 0.000 0.687 2 I N 2.913 123.504 120.570 0.035 0.000 2.428 2 I HA 0.393 4.561 4.170 -0.003 0.000 0.289 2 I C -0.064 176.108 176.117 0.092 0.000 1.019 2 I CA -0.296 61.055 61.300 0.086 0.000 1.351 2 I CB 1.697 39.660 38.000 -0.061 0.000 1.412 2 I HN 0.619 nan 8.210 nan 0.000 0.513 3 T N 5.757 120.400 114.554 0.148 0.000 2.900 3 T HA 0.783 5.131 4.350 -0.003 0.000 0.303 3 T C -1.172 173.642 174.700 0.191 0.000 1.142 3 T CA -0.636 61.544 62.100 0.134 0.000 1.007 3 T CB 1.528 70.453 68.868 0.094 0.000 1.156 3 T HN 0.313 nan 8.240 nan 0.000 0.490 4 L N 1.671 122.996 121.223 0.171 0.000 2.434 4 L HA 0.774 5.112 4.340 -0.003 0.000 0.260 4 L C -0.641 176.309 176.870 0.133 0.000 0.983 4 L CA -0.772 54.179 54.840 0.185 0.000 0.820 4 L CB 2.424 44.590 42.059 0.179 0.000 1.361 4 L HN 0.836 nan 8.230 nan 0.000 0.410 5 K N 1.129 121.597 120.400 0.112 0.000 2.535 5 K HA 0.603 4.921 4.320 -0.003 0.000 0.250 5 K C -1.350 175.315 176.600 0.109 0.000 0.948 5 K CA -0.589 55.758 56.287 0.101 0.000 0.796 5 K CB 1.706 34.252 32.500 0.076 0.000 1.216 5 K HN 0.565 nan 8.250 nan 0.000 0.432 6 E N 1.176 121.457 120.200 0.133 0.000 2.301 6 E HA 0.329 4.677 4.350 -0.003 0.000 0.275 6 E C -0.951 175.740 176.600 0.150 0.000 1.030 6 E CA -0.313 56.205 56.400 0.197 0.000 0.852 6 E CB 1.615 31.470 29.700 0.258 0.000 1.060 6 E HN 0.570 nan 8.360 nan 0.000 0.401 7 S N 0.329 116.120 115.700 0.151 0.000 2.556 7 S HA 0.945 5.414 4.470 -0.003 0.000 0.271 7 S C -0.033 174.600 174.600 0.055 0.000 1.135 7 S CA -0.390 57.859 58.200 0.083 0.000 0.858 7 S CB 2.113 65.347 63.200 0.058 0.000 1.114 7 S HN 0.813 nan 8.310 nan 0.000 0.468 8 G N 0.607 109.419 108.800 0.019 0.000 2.345 8 G HA2 0.464 4.422 3.960 -0.003 0.000 0.285 8 G HA3 0.464 4.422 3.960 -0.003 0.000 0.285 8 G C -3.494 171.396 174.900 -0.017 0.000 1.297 8 G CA -0.521 44.568 45.100 -0.018 0.000 0.875 8 G HN 0.781 nan 8.290 nan 0.000 0.506 9 P HA 0.407 nan 4.420 nan 0.000 0.285 9 P C -2.324 174.974 177.300 -0.005 0.000 1.259 9 P CA -1.362 61.730 63.100 -0.014 0.000 0.794 9 P CB 2.235 33.923 31.700 -0.020 0.000 0.940 10 P HA 0.090 nan 4.420 nan 0.000 0.227 10 P C -0.092 177.246 177.300 0.063 0.000 1.161 10 P CA 0.800 63.921 63.100 0.036 0.000 0.788 10 P CB 0.289 32.008 31.700 0.031 0.000 0.822 11 L N -0.534 120.733 121.223 0.073 0.000 2.381 11 L HA 0.401 4.739 4.340 -0.003 0.000 0.274 11 L C -0.555 176.362 176.870 0.078 0.000 0.988 11 L CA -0.664 54.251 54.840 0.125 0.000 0.824 11 L CB 2.166 44.340 42.059 0.192 0.000 1.263 11 L HN -0.347 nan 8.230 nan 0.000 0.410 12 V N 2.690 122.644 119.914 0.067 0.000 2.841 12 V HA 0.500 4.618 4.120 -0.003 0.000 0.310 12 V C -0.232 175.868 176.094 0.010 0.000 1.090 12 V CA -1.110 61.201 62.300 0.018 0.000 0.930 12 V CB 2.417 34.229 31.823 -0.018 0.000 1.014 12 V HN 0.528 nan 8.190 nan 0.000 0.425 13 K N 4.402 124.794 120.400 -0.014 0.000 2.218 13 K HA 0.440 4.759 4.320 -0.003 0.000 0.276 13 K C -2.647 173.932 176.600 -0.035 0.000 1.022 13 K CA -1.704 54.562 56.287 -0.035 0.000 0.946 13 K CB 0.853 33.328 32.500 -0.042 0.000 1.000 13 K HN 0.335 nan 8.250 nan 0.000 0.468 14 P HA -0.048 nan 4.420 nan 0.000 0.264 14 P C -0.318 176.960 177.300 -0.035 0.000 1.183 14 P CA 0.679 63.758 63.100 -0.036 0.000 0.763 14 P CB 0.696 32.370 31.700 -0.043 0.000 0.807 15 T N -0.559 113.975 114.554 -0.032 0.000 10.301 15 T HA -0.183 4.166 4.350 -0.003 0.000 0.350 15 T C 0.638 175.316 174.700 -0.037 0.000 1.876 15 T CA 0.889 62.969 62.100 -0.033 0.000 3.071 15 T CB -1.398 67.450 68.868 -0.032 0.000 2.143 15 T HN 0.540 nan 8.240 nan 0.000 0.724 16 Q N 1.044 120.821 119.800 -0.038 0.000 2.722 16 Q HA 0.377 4.715 4.340 -0.003 0.000 0.214 16 Q C 0.147 176.115 176.000 -0.053 0.000 1.109 16 Q CA 0.558 56.335 55.803 -0.043 0.000 1.066 16 Q CB 0.233 28.947 28.738 -0.040 0.000 1.290 16 Q HN 0.343 nan 8.270 nan 0.000 0.620 17 T N 1.174 115.692 114.554 -0.060 0.000 2.829 17 T HA 0.413 4.762 4.350 -0.003 0.000 0.282 17 T C -1.014 173.628 174.700 -0.097 0.000 0.990 17 T CA -0.600 61.453 62.100 -0.078 0.000 1.028 17 T CB 0.668 69.491 68.868 -0.075 0.000 0.951 17 T HN 0.235 nan 8.240 nan 0.000 0.460 18 L N 3.838 124.982 121.223 -0.133 0.000 2.280 18 L HA 0.548 4.886 4.340 -0.003 0.000 0.287 18 L C -0.322 176.419 176.870 -0.216 0.000 1.023 18 L CA 0.085 54.816 54.840 -0.181 0.000 0.819 18 L CB 1.042 42.954 42.059 -0.246 0.000 1.212 18 L HN 0.560 nan 8.230 nan 0.000 0.420 19 T N 6.745 121.187 114.554 -0.186 0.000 2.770 19 T HA 0.597 4.945 4.350 -0.003 0.000 0.283 19 T C -0.292 174.286 174.700 -0.203 0.000 0.988 19 T CA -0.281 61.707 62.100 -0.186 0.000 0.957 19 T CB 0.615 69.413 68.868 -0.117 0.000 0.930 19 T HN 0.437 nan 8.240 nan 0.000 0.443 20 L N 2.794 123.844 121.223 -0.290 0.000 2.342 20 L HA 0.689 5.027 4.340 -0.003 0.000 0.271 20 L C 0.102 176.926 176.870 -0.078 0.000 1.008 20 L CA -0.889 53.799 54.840 -0.254 0.000 0.818 20 L CB 2.125 43.840 42.059 -0.574 0.000 1.296 20 L HN 0.533 nan 8.230 nan 0.000 0.427 21 T N 0.389 115.025 114.554 0.137 0.000 2.848 21 T HA 0.254 4.602 4.350 -0.003 0.000 0.285 21 T C -1.052 173.869 174.700 0.369 0.000 0.995 21 T CA -0.373 61.867 62.100 0.232 0.000 0.970 21 T CB 1.699 70.627 68.868 0.100 0.000 0.976 21 T HN 0.615 nan 8.240 nan 0.000 0.441 22 c N 3.744 122.584 118.600 0.401 0.000 2.271 22 c HA 0.706 5.275 4.570 -0.003 0.000 0.323 22 c C 0.171 174.347 174.090 0.144 0.000 1.245 22 c CA -0.307 56.170 56.329 0.246 0.000 1.548 22 c CB -1.165 41.410 42.510 0.109 0.000 2.214 22 c HN 0.901 nan 8.230 nan 0.000 0.477 23 S N 5.448 121.177 115.700 0.048 0.000 2.489 23 S HA 0.869 5.337 4.470 -0.003 0.000 0.291 23 S C -0.679 173.876 174.600 -0.075 0.000 1.151 23 S CA -0.371 57.737 58.200 -0.153 0.000 1.082 23 S CB 0.861 63.994 63.200 -0.112 0.000 1.019 23 S HN 0.747 nan 8.310 nan 0.000 0.492 24 F N -0.589 119.301 119.950 -0.100 0.000 2.664 24 F HA 0.912 5.438 4.527 -0.002 0.000 0.317 24 F C -0.427 175.235 175.800 -0.231 0.000 1.108 24 F CA -1.169 56.747 58.000 -0.140 0.000 0.957 24 F CB 1.104 40.001 39.000 -0.172 0.000 1.365 24 F HN 0.520 nan 8.300 nan 0.000 0.475 25 S N -1.163 114.593 115.700 0.093 0.000 2.550 25 S HA 0.712 5.180 4.470 -0.003 0.000 0.270 25 S C -0.143 174.509 174.600 0.086 0.000 1.145 25 S CA -0.366 57.841 58.200 0.012 0.000 0.852 25 S CB 1.155 64.348 63.200 -0.011 0.000 1.119 25 S HN 2.478 nan 8.310 nan 0.000 0.465 26 G N 0.276 109.120 108.800 0.074 0.000 2.201 26 G HA2 0.026 3.984 3.960 -0.003 0.000 0.212 26 G HA3 0.026 3.984 3.960 -0.003 0.000 0.212 26 G C -0.244 174.796 174.900 0.234 0.000 0.994 26 G CA 0.285 45.464 45.100 0.132 0.000 0.644 26 G HN 2.063 nan 8.290 nan 0.000 0.508 27 F N -0.112 119.885 119.950 0.077 0.000 2.741 27 F HA 0.784 5.310 4.527 -0.001 0.000 0.311 27 F C -0.485 175.422 175.800 0.179 0.000 1.149 27 F CA -0.629 57.414 58.000 0.071 0.000 0.930 27 F CB 0.930 39.925 39.000 -0.009 0.000 1.312 27 F HN 0.727 nan 8.300 nan 0.000 0.450 28 S N 1.427 117.257 115.700 0.215 0.000 2.599 28 S HA 0.577 5.046 4.470 -0.003 0.000 0.287 28 S C -0.613 174.144 174.600 0.261 0.000 1.105 28 S CA -0.782 57.513 58.200 0.157 0.000 0.899 28 S CB 1.899 65.177 63.200 0.131 0.000 1.100 28 S HN 0.851 nan 8.310 nan 0.000 0.482 29 L N 2.206 123.572 121.223 0.239 0.000 2.675 29 L HA 0.242 4.580 4.340 -0.003 0.000 0.239 29 L C 1.514 178.479 176.870 0.159 0.000 1.151 29 L CA 0.715 55.680 54.840 0.209 0.000 0.905 29 L CB -1.312 40.880 42.059 0.222 0.000 1.057 29 L HN 0.922 nan 8.230 nan 0.000 0.435 30 S N -3.268 112.525 115.700 0.155 0.000 2.559 30 S HA 0.199 4.668 4.470 -0.003 0.000 0.226 30 S C 0.373 175.061 174.600 0.147 0.000 1.000 30 S CA -0.679 57.600 58.200 0.132 0.000 0.948 30 S CB 0.293 63.559 63.200 0.110 0.000 0.870 30 S HN 0.233 nan 8.310 nan 0.000 0.497 31 D N 2.310 122.809 120.400 0.166 0.000 2.382 31 D HA 0.264 4.902 4.640 -0.003 0.000 0.245 31 D C -0.362 176.037 176.300 0.166 0.000 1.120 31 D CA -0.450 53.654 54.000 0.174 0.000 0.890 31 D CB 0.256 41.167 40.800 0.185 0.000 1.201 31 D HN 0.195 nan 8.370 nan 0.000 0.433 32 F N 1.303 121.287 119.950 0.056 0.000 2.608 32 F HA 0.273 4.798 4.527 -0.004 0.000 0.380 32 F C 1.692 177.508 175.800 0.027 0.000 1.083 32 F CA 0.948 58.970 58.000 0.036 0.000 1.266 32 F CB 0.306 39.318 39.000 0.020 0.000 1.076 32 F HN 0.560 nan 8.300 nan 0.000 0.574 33 G N 3.650 111.826 108.800 -1.041 0.000 2.228 33 G HA2 -0.300 3.659 3.960 -0.003 0.000 0.270 33 G HA3 -0.300 3.659 3.960 -0.003 0.000 0.270 33 G C 0.372 175.116 174.900 -0.260 0.000 0.976 33 G CA 0.318 44.936 45.100 -0.804 0.000 0.636 33 G HN 0.799 nan 8.290 nan 0.000 0.542 34 V N 0.486 120.302 119.914 -0.164 0.000 3.139 34 V HA 0.537 4.655 4.120 -0.003 0.000 0.307 34 V C 1.144 177.160 176.094 -0.130 0.000 1.095 34 V CA 1.392 63.591 62.300 -0.169 0.000 1.160 34 V CB 1.386 33.136 31.823 -0.121 0.000 1.003 34 V HN 1.430 nan 8.190 nan 0.000 0.489 35 G N 2.670 111.200 108.800 -0.450 0.000 2.576 35 G HA2 0.482 4.441 3.960 -0.003 0.000 0.290 35 G HA3 0.482 4.441 3.960 -0.003 0.000 0.290 35 G C -2.329 172.253 174.900 -0.530 0.000 1.442 35 G CA -0.765 44.104 45.100 -0.385 0.000 0.792 35 G HN 0.601 nan 8.290 nan 0.000 0.491 36 W N -0.184 120.933 121.300 -0.305 0.000 2.656 36 W HA 0.738 5.397 4.660 -0.002 0.000 0.327 36 W C -0.777 175.626 176.519 -0.192 0.000 1.041 36 W CA -0.555 56.685 57.345 -0.175 0.000 1.229 36 W CB 2.255 31.643 29.460 -0.120 0.000 1.397 36 W HN 0.334 nan 8.180 nan 0.000 0.479 37 I N 3.951 124.660 120.570 0.232 0.000 2.582 37 I HA 0.485 4.653 4.170 -0.003 0.000 0.292 37 I C -0.150 176.180 176.117 0.355 0.000 1.066 37 I CA -1.174 60.289 61.300 0.270 0.000 1.053 37 I CB 1.805 40.028 38.000 0.372 0.000 1.241 37 I HN 0.353 nan 8.210 nan 0.000 0.421 38 R N 4.885 125.485 120.500 0.166 0.000 2.854 38 R HA 0.755 5.093 4.340 -0.003 0.000 0.271 38 R C -1.375 174.942 176.300 0.028 0.000 0.996 38 R CA -0.735 55.294 56.100 -0.118 0.000 0.961 38 R CB 2.142 32.095 30.300 -0.578 0.000 1.182 38 R HN 0.727 nan 8.270 nan 0.000 0.479 39 Q N 2.387 122.158 119.800 -0.048 0.000 2.374 39 Q HA 0.408 4.747 4.340 -0.003 0.000 0.250 39 Q C -2.671 173.327 176.000 -0.003 0.000 0.918 39 Q CA -1.933 53.909 55.803 0.064 0.000 0.778 39 Q CB 2.757 31.642 28.738 0.244 0.000 1.328 39 Q HN 0.444 nan 8.270 nan 0.000 0.445 40 P HA 0.166 nan 4.420 nan 0.000 0.272 40 P C -2.577 174.749 177.300 0.042 0.000 1.223 40 P CA -1.086 62.023 63.100 0.015 0.000 0.784 40 P CB 0.173 31.888 31.700 0.025 0.000 0.923 41 P HA -0.055 nan 4.420 nan 0.000 0.258 41 P C 0.985 178.321 177.300 0.060 0.000 1.172 41 P CA 1.732 64.871 63.100 0.065 0.000 0.762 41 P CB -0.280 31.468 31.700 0.080 0.000 0.764 42 G N 1.780 110.616 108.800 0.060 0.000 2.180 42 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.263 42 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.263 42 G C 0.337 175.265 174.900 0.046 0.000 0.989 42 G CA 0.260 45.391 45.100 0.052 0.000 0.692 42 G HN 0.477 nan 8.290 nan 0.000 0.526 43 K N -0.307 120.123 120.400 0.050 0.000 2.354 43 K HA 0.851 5.169 4.320 -0.003 0.000 0.238 43 K C 0.677 177.308 176.600 0.051 0.000 1.068 43 K CA -0.079 56.236 56.287 0.046 0.000 0.925 43 K CB 0.982 33.509 32.500 0.045 0.000 1.286 43 K HN 0.518 nan 8.250 nan 0.000 0.500 44 A N 0.610 123.460 122.820 0.050 0.000 2.272 44 A HA 0.469 4.787 4.320 -0.003 0.000 0.275 44 A C 0.067 177.700 177.584 0.081 0.000 1.096 44 A CA -0.517 51.553 52.037 0.055 0.000 0.822 44 A CB -0.052 18.978 19.000 0.050 0.000 1.088 44 A HN 0.524 nan 8.150 nan 0.000 0.495 45 L N 0.513 121.792 121.223 0.094 0.000 2.426 45 L HA 0.325 4.663 4.340 -0.003 0.000 0.271 45 L C 0.619 177.587 176.870 0.164 0.000 1.169 45 L CA 0.205 55.135 54.840 0.150 0.000 0.836 45 L CB 0.462 42.617 42.059 0.161 0.000 1.112 45 L HN 0.840 nan 8.230 nan 0.000 0.465 46 E N 2.081 122.393 120.200 0.187 0.000 2.241 46 E HA 0.144 4.492 4.350 -0.003 0.000 0.263 46 E C -1.562 175.194 176.600 0.260 0.000 0.882 46 E CA -0.814 55.703 56.400 0.193 0.000 0.769 46 E CB 1.228 31.003 29.700 0.125 0.000 1.185 46 E HN 0.463 nan 8.360 nan 0.000 0.415 47 W N 6.000 127.366 121.300 0.110 0.000 2.216 47 W HA 0.187 4.846 4.660 -0.002 0.000 0.326 47 W C -0.263 176.332 176.519 0.126 0.000 1.319 47 W CA 0.035 57.447 57.345 0.112 0.000 1.213 47 W CB 0.615 30.123 29.460 0.080 0.000 1.171 47 W HN 0.688 nan 8.180 nan 0.000 0.557 48 L N 3.959 124.908 121.223 -0.456 0.000 2.541 48 L HA 0.570 4.909 4.340 -0.003 0.000 0.187 48 L C 0.814 177.246 176.870 -0.729 0.000 1.098 48 L CA 0.386 55.020 54.840 -0.345 0.000 0.846 48 L CB -0.552 41.460 42.059 -0.079 0.000 1.151 48 L HN 0.500 nan 8.230 nan 0.000 0.492 49 A N -0.493 121.660 122.820 -1.111 0.000 2.540 49 A HA 0.686 5.004 4.320 -0.003 0.000 0.291 49 A C -1.960 175.206 177.584 -0.697 0.000 1.083 49 A CA -0.317 51.133 52.037 -0.977 0.000 0.650 49 A CB 1.654 20.437 19.000 -0.361 0.000 1.292 49 A HN 0.036 nan 8.150 nan 0.000 0.435 50 I N -0.029 120.309 120.570 -0.386 0.000 2.841 50 I HA 0.734 4.902 4.170 -0.003 0.000 0.298 50 I C -1.899 174.035 176.117 -0.304 0.000 1.304 50 I CA -0.820 60.327 61.300 -0.255 0.000 1.019 50 I CB 1.764 39.714 38.000 -0.084 0.000 1.282 50 I HN 0.852 nan 8.210 nan 0.000 0.432 51 I N 5.589 125.938 120.570 -0.368 0.000 2.730 51 I HA 0.517 4.685 4.170 -0.003 0.000 0.298 51 I C -1.592 174.279 176.117 -0.410 0.000 1.089 51 I CA -0.399 60.747 61.300 -0.257 0.000 1.041 51 I CB 1.938 39.889 38.000 -0.081 0.000 1.235 51 I HN 0.576 nan 8.210 nan 0.000 0.423 52 Y N 3.190 123.457 120.300 -0.055 0.000 2.675 52 Y HA 0.347 4.895 4.550 -0.004 0.000 0.328 52 Y C 1.421 177.293 175.900 -0.047 0.000 1.092 52 Y CA -0.440 57.611 58.100 -0.081 0.000 1.190 52 Y CB 1.363 39.754 38.460 -0.116 0.000 1.350 52 Y HN 0.472 nan 8.280 nan 0.000 0.525 53 S N 0.270 116.050 115.700 0.134 0.000 2.370 53 S HA -0.194 4.274 4.470 -0.003 0.000 0.226 53 S C 1.158 175.807 174.600 0.081 0.000 1.033 53 S CA 2.005 60.254 58.200 0.082 0.000 1.011 53 S CB -0.485 62.737 63.200 0.037 0.000 0.852 53 S HN 0.833 nan 8.310 nan 0.000 0.457 54 D N -0.458 119.980 120.400 0.063 0.000 2.336 54 D HA 0.081 4.719 4.640 -0.003 0.000 0.229 54 D C 0.357 176.699 176.300 0.070 0.000 1.061 54 D CA 0.539 54.574 54.000 0.059 0.000 0.875 54 D CB -0.362 40.454 40.800 0.028 0.000 0.904 54 D HN 0.274 nan 8.370 nan 0.000 0.525 55 D N -0.193 120.263 120.400 0.094 0.000 2.876 55 D HA -0.165 4.473 4.640 -0.003 0.000 0.196 55 D C -0.918 175.441 176.300 0.098 0.000 1.014 55 D CA 1.226 55.281 54.000 0.091 0.000 1.012 55 D CB -0.992 39.852 40.800 0.072 0.000 1.080 55 D HN 0.594 nan 8.370 nan 0.000 0.438 56 D N 0.530 121.001 120.400 0.120 0.000 2.344 56 D HA 0.370 5.008 4.640 -0.003 0.000 0.244 56 D C 0.521 176.923 176.300 0.170 0.000 1.134 56 D CA -0.026 54.043 54.000 0.115 0.000 0.930 56 D CB 0.990 41.830 40.800 0.067 0.000 1.175 56 D HN 0.514 nan 8.370 nan 0.000 0.437 57 K N -0.607 119.840 120.400 0.077 0.000 2.509 57 K HA 0.709 5.027 4.320 -0.003 0.000 0.266 57 K C -0.659 175.882 176.600 -0.099 0.000 0.987 57 K CA -1.210 55.046 56.287 -0.051 0.000 0.868 57 K CB 2.208 34.590 32.500 -0.198 0.000 1.421 57 K HN 0.196 nan 8.250 nan 0.000 0.444 58 R N 0.988 121.368 120.500 -0.201 0.000 2.651 58 R HA 0.397 4.735 4.340 -0.003 0.000 0.278 58 R C -1.460 174.706 176.300 -0.224 0.000 1.010 58 R CA -0.733 55.342 56.100 -0.042 0.000 0.896 58 R CB 1.245 31.705 30.300 0.267 0.000 1.211 58 R HN 0.705 nan 8.270 nan 0.000 0.456 59 Y N -0.724 119.680 120.300 0.174 0.000 2.587 59 Y HA 0.372 4.920 4.550 -0.003 0.000 0.337 59 Y C 0.906 176.943 175.900 0.228 0.000 1.065 59 Y CA -0.763 57.380 58.100 0.072 0.000 1.126 59 Y CB 1.794 40.272 38.460 0.029 0.000 1.279 59 Y HN 0.432 nan 8.280 nan 0.000 0.489 60 S N 2.416 118.317 115.700 0.336 0.000 2.516 60 S HA 0.106 4.574 4.470 -0.003 0.000 0.282 60 S C -1.717 173.037 174.600 0.256 0.000 1.286 60 S CA -1.206 57.220 58.200 0.377 0.000 1.066 60 S CB 0.520 63.893 63.200 0.287 0.000 0.884 60 S HN 0.431 nan 8.310 nan 0.000 0.491 61 P HA -0.173 nan 4.420 nan 0.000 0.218 61 P C 1.555 178.919 177.300 0.106 0.000 1.154 61 P CA 1.710 64.899 63.100 0.149 0.000 0.872 61 P CB -0.049 31.725 31.700 0.123 0.000 0.790 62 S N -1.879 113.883 115.700 0.105 0.000 2.428 62 S HA -0.044 4.424 4.470 -0.003 0.000 0.230 62 S C 1.441 176.074 174.600 0.055 0.000 1.014 62 S CA 0.943 59.187 58.200 0.072 0.000 0.957 62 S CB -0.822 62.422 63.200 0.074 0.000 0.784 62 S HN -0.040 nan 8.310 nan 0.000 0.499 63 L N 2.776 124.038 121.223 0.065 0.000 2.728 63 L HA 0.309 4.647 4.340 -0.003 0.000 0.238 63 L C 1.629 178.486 176.870 -0.021 0.000 1.143 63 L CA 0.252 55.109 54.840 0.028 0.000 0.937 63 L CB -1.079 41.005 42.059 0.041 0.000 1.225 63 L HN 0.486 nan 8.230 nan 0.000 0.507 64 N N -0.086 118.611 118.700 -0.004 0.000 2.520 64 N HA -0.157 4.581 4.740 -0.003 0.000 0.185 64 N C 1.254 176.647 175.510 -0.194 0.000 1.068 64 N CA 1.455 54.441 53.050 -0.106 0.000 0.911 64 N CB -0.383 38.118 38.487 0.024 0.000 0.961 64 N HN 0.383 nan 8.380 nan 0.000 0.446 65 T N -3.759 110.725 114.554 -0.116 0.000 3.086 65 T HA 0.310 4.658 4.350 -0.003 0.000 0.250 65 T C 1.356 175.980 174.700 -0.127 0.000 1.074 65 T CA -0.263 61.768 62.100 -0.116 0.000 0.988 65 T CB 0.040 68.870 68.868 -0.063 0.000 0.988 65 T HN 0.172 nan 8.240 nan 0.000 0.530 66 R N -0.154 120.262 120.500 -0.140 0.000 2.446 66 R HA 0.463 4.802 4.340 -0.003 0.000 0.254 66 R C -0.133 176.068 176.300 -0.165 0.000 0.918 66 R CA -0.079 55.948 56.100 -0.122 0.000 1.069 66 R CB 0.564 30.818 30.300 -0.075 0.000 1.194 66 R HN 0.332 nan 8.270 nan 0.000 0.534 67 L N 0.640 121.706 121.223 -0.262 0.000 2.334 67 L HA 0.523 4.861 4.340 -0.003 0.000 0.276 67 L C -0.515 176.079 176.870 -0.460 0.000 1.014 67 L CA -0.626 54.041 54.840 -0.288 0.000 0.815 67 L CB 2.337 44.300 42.059 -0.160 0.000 1.268 67 L HN -0.137 nan 8.230 nan 0.000 0.428 68 T N 3.239 117.698 114.554 -0.159 0.000 3.031 68 T HA 0.472 4.820 4.350 -0.003 0.000 0.305 68 T C -0.751 174.041 174.700 0.154 0.000 0.985 68 T CA -0.257 61.839 62.100 -0.007 0.000 1.008 68 T CB 1.712 70.549 68.868 -0.052 0.000 1.005 68 T HN 0.388 nan 8.240 nan 0.000 0.444 69 I N 3.874 124.650 120.570 0.344 0.000 2.441 69 I HA 0.727 4.895 4.170 -0.003 0.000 0.295 69 I C -0.159 176.030 176.117 0.120 0.000 0.994 69 I CA -0.157 61.237 61.300 0.156 0.000 1.144 69 I CB 1.381 39.426 38.000 0.074 0.000 1.314 69 I HN 0.815 nan 8.210 nan 0.000 0.445 70 T N 3.273 117.887 114.554 0.099 0.000 2.841 70 T HA 0.628 4.976 4.350 -0.003 0.000 0.296 70 T C -1.224 173.542 174.700 0.110 0.000 1.166 70 T CA -1.027 61.127 62.100 0.090 0.000 1.007 70 T CB 1.980 70.888 68.868 0.068 0.000 1.253 70 T HN 0.674 nan 8.240 nan 0.000 0.511 71 K N 0.107 120.566 120.400 0.099 0.000 2.501 71 K HA 0.654 4.973 4.320 -0.003 0.000 0.252 71 K C -1.953 174.698 176.600 0.086 0.000 0.934 71 K CA -0.848 55.509 56.287 0.117 0.000 0.797 71 K CB 2.172 34.753 32.500 0.135 0.000 1.270 71 K HN 0.535 nan 8.250 nan 0.000 0.431 72 D N 2.704 123.147 120.400 0.071 0.000 2.414 72 D HA 0.098 4.736 4.640 -0.003 0.000 0.232 72 D C 0.424 176.744 176.300 0.032 0.000 1.070 72 D CA -0.509 53.513 54.000 0.037 0.000 0.839 72 D CB 1.907 42.713 40.800 0.010 0.000 1.079 72 D HN 0.711 nan 8.370 nan 0.000 0.521 73 T N -0.166 114.414 114.554 0.044 0.000 3.067 73 T HA -0.074 4.275 4.350 -0.003 0.000 0.261 73 T C 1.547 176.250 174.700 0.006 0.000 1.110 73 T CA 0.833 62.962 62.100 0.048 0.000 1.113 73 T CB -0.067 68.844 68.868 0.071 0.000 0.917 73 T HN 0.248 nan 8.240 nan 0.000 0.499 74 S N 1.207 116.902 115.700 -0.008 0.000 2.470 74 S HA 0.182 4.650 4.470 -0.003 0.000 0.225 74 S C 1.819 176.385 174.600 -0.057 0.000 1.006 74 S CA -0.208 57.978 58.200 -0.023 0.000 0.934 74 S CB -0.111 63.081 63.200 -0.013 0.000 0.778 74 S HN 0.299 nan 8.310 nan 0.000 0.517 75 K N 0.957 121.312 120.400 -0.076 0.000 2.352 75 K HA 0.222 4.540 4.320 -0.003 0.000 0.194 75 K C -0.118 176.341 176.600 -0.235 0.000 1.038 75 K CA 0.027 56.242 56.287 -0.120 0.000 1.023 75 K CB -0.259 32.185 32.500 -0.092 0.000 0.840 75 K HN 0.234 nan 8.250 nan 0.000 0.519 76 N N 2.136 120.681 118.700 -0.259 0.000 2.756 76 N HA -0.161 4.577 4.740 -0.003 0.000 0.248 76 N C -1.098 173.812 175.510 -1.001 0.000 1.062 76 N CA 0.756 53.458 53.050 -0.580 0.000 0.696 76 N CB -0.985 37.105 38.487 -0.662 0.000 0.946 76 N HN 0.393 nan 8.380 nan 0.000 0.548 77 Q N -1.132 118.433 119.800 -0.391 0.000 2.423 77 Q HA 0.746 5.084 4.340 -0.003 0.000 0.278 77 Q C -0.811 175.266 176.000 0.128 0.000 1.097 77 Q CA -0.893 54.796 55.803 -0.190 0.000 0.809 77 Q CB 2.716 31.386 28.738 -0.114 0.000 1.391 77 Q HN 0.023 nan 8.270 nan 0.000 0.428 78 V N 1.427 121.497 119.914 0.259 0.000 2.656 78 V HA 0.537 4.655 4.120 -0.003 0.000 0.307 78 V C -0.820 175.475 176.094 0.336 0.000 1.051 78 V CA -0.673 61.815 62.300 0.313 0.000 0.893 78 V CB 2.149 34.195 31.823 0.372 0.000 0.999 78 V HN 0.515 nan 8.190 nan 0.000 0.426 79 V N 5.258 125.313 119.914 0.235 0.000 2.604 79 V HA 0.583 4.701 4.120 -0.003 0.000 0.305 79 V C -0.758 175.327 176.094 -0.014 0.000 1.043 79 V CA -0.663 61.708 62.300 0.119 0.000 0.888 79 V CB 1.882 33.731 31.823 0.042 0.000 0.995 79 V HN 0.662 nan 8.190 nan 0.000 0.429 80 L N 5.526 126.574 121.223 -0.292 0.000 2.356 80 L HA 0.795 5.133 4.340 -0.003 0.000 0.277 80 L C -0.750 175.888 176.870 -0.386 0.000 0.996 80 L CA -0.034 54.506 54.840 -0.500 0.000 0.822 80 L CB 1.910 43.213 42.059 -1.260 0.000 1.256 80 L HN 0.460 nan 8.230 nan 0.000 0.413 81 V N 5.198 124.965 119.914 -0.244 0.000 2.715 81 V HA 0.930 5.048 4.120 -0.003 0.000 0.310 81 V C -0.596 175.383 176.094 -0.191 0.000 1.054 81 V CA -0.225 61.955 62.300 -0.201 0.000 0.928 81 V CB 1.981 33.726 31.823 -0.129 0.000 1.007 81 V HN 0.782 nan 8.190 nan 0.000 0.437 82 V N 0.812 120.706 119.914 -0.034 0.000 3.121 82 V HA 0.879 4.997 4.120 -0.003 0.000 0.263 82 V C -0.836 175.252 176.094 -0.011 0.000 1.795 82 V CA -0.188 62.101 62.300 -0.019 0.000 0.979 82 V CB 1.415 33.223 31.823 -0.025 0.000 1.335 82 V HN 1.329 nan 8.190 nan 0.000 0.462 83 S N 0.691 116.393 115.700 0.004 0.000 2.651 83 S HA 0.842 5.310 4.470 -0.003 0.000 0.279 83 S C -2.486 172.122 174.600 0.014 0.000 1.148 83 S CA -1.071 57.129 58.200 0.000 0.000 0.837 83 S CB 1.873 65.072 63.200 -0.001 0.000 1.138 83 S HN 0.609 nan 8.310 nan 0.000 0.478 84 P HA -0.142 nan 4.420 nan 0.000 0.217 84 P C 1.680 178.998 177.300 0.030 0.000 1.148 84 P CA 1.744 64.851 63.100 0.012 0.000 0.834 84 P CB -0.362 31.331 31.700 -0.012 0.000 0.783 85 V N -3.527 116.403 119.914 0.028 0.000 3.078 85 V HA -0.134 3.985 4.120 -0.003 0.000 0.265 85 V C 1.343 177.471 176.094 0.056 0.000 1.122 85 V CA 1.845 64.167 62.300 0.036 0.000 1.141 85 V CB -1.275 30.566 31.823 0.029 0.000 0.735 85 V HN 0.056 nan 8.190 nan 0.000 0.498 86 D N 0.300 120.744 120.400 0.074 0.000 2.340 86 D HA 0.053 4.691 4.640 -0.003 0.000 0.220 86 D C 0.743 177.150 176.300 0.179 0.000 1.039 86 D CA 0.483 54.560 54.000 0.130 0.000 0.866 86 D CB 0.088 40.963 40.800 0.126 0.000 0.913 86 D HN 0.458 nan 8.370 nan 0.000 0.523 87 T N 1.542 116.170 114.554 0.124 0.000 2.817 87 T HA 0.424 4.772 4.350 -0.003 0.000 0.295 87 T C 0.271 175.038 174.700 0.112 0.000 0.958 87 T CA 0.047 62.231 62.100 0.139 0.000 1.157 87 T CB 0.898 69.830 68.868 0.107 0.000 0.898 87 T HN 0.166 nan 8.240 nan 0.000 0.536 88 A N 3.374 126.275 122.820 0.135 0.000 2.410 88 A HA 0.637 4.955 4.320 -0.003 0.000 0.300 88 A C -0.499 177.075 177.584 -0.016 0.000 1.077 88 A CA -0.978 51.054 52.037 -0.007 0.000 0.610 88 A CB 0.702 19.591 19.000 -0.185 0.000 1.371 88 A HN 0.531 nan 8.150 nan 0.000 0.510 89 T N 1.134 115.595 114.554 -0.154 0.000 2.799 89 T HA 0.599 4.947 4.350 -0.003 0.000 0.286 89 T C -1.427 172.999 174.700 -0.457 0.000 0.973 89 T CA 0.471 62.431 62.100 -0.233 0.000 1.035 89 T CB 0.050 68.727 68.868 -0.318 0.000 0.932 89 T HN 0.329 nan 8.240 nan 0.000 0.469 90 Y N 2.638 122.782 120.300 -0.260 0.000 2.331 90 Y HA 0.561 5.110 4.550 -0.002 0.000 0.338 90 Y C -0.366 175.484 175.900 -0.085 0.000 0.992 90 Y CA -1.192 56.884 58.100 -0.039 0.000 1.121 90 Y CB 0.749 39.291 38.460 0.137 0.000 1.184 90 Y HN 0.529 nan 8.280 nan 0.000 0.469 91 F N 2.341 122.518 119.950 0.378 0.000 2.508 91 F HA 0.630 5.156 4.527 -0.001 0.000 0.325 91 F C -0.011 175.734 175.800 -0.093 0.000 1.090 91 F CA -1.262 56.871 58.000 0.223 0.000 0.945 91 F CB 1.223 40.443 39.000 0.367 0.000 1.156 91 F HN 0.501 nan 8.300 nan 0.000 0.463 92 c N 1.042 119.498 118.600 -0.241 0.000 2.435 92 c HA 1.019 5.587 4.570 -0.003 0.000 0.333 92 c C -0.306 173.491 174.090 -0.489 0.000 1.202 92 c CA -0.735 55.096 56.329 -0.830 0.000 1.830 92 c CB 0.491 42.181 42.510 -1.367 0.000 2.326 92 c HN 1.131 nan 8.230 nan 0.000 0.507 93 A N 1.323 123.768 122.820 -0.624 0.000 2.587 93 A HA 0.747 5.065 4.320 -0.003 0.000 0.293 93 A C -1.095 176.197 177.584 -0.486 0.000 1.087 93 A CA -0.330 51.321 52.037 -0.644 0.000 0.692 93 A CB 1.093 19.280 19.000 -1.355 0.000 1.291 93 A HN 1.209 nan 8.150 nan 0.000 0.407 94 H N 1.535 120.306 119.070 -0.499 0.000 2.467 94 H HA 0.606 5.160 4.556 -0.004 0.000 0.331 94 H C -0.708 174.342 175.328 -0.464 0.000 1.120 94 H CA -0.184 55.534 56.048 -0.551 0.000 1.270 94 H CB 0.995 30.350 29.762 -0.678 0.000 1.466 94 H HN 0.722 nan 8.280 nan 0.000 0.504 95 R N 4.693 124.549 120.500 -1.073 0.000 2.451 95 R HA 0.281 4.619 4.340 -0.003 0.000 0.307 95 R C -0.441 175.356 176.300 -0.839 0.000 0.965 95 R CA -0.803 54.880 56.100 -0.695 0.000 0.865 95 R CB 0.991 31.053 30.300 -0.398 0.000 1.174 95 R HN 0.752 nan 8.270 nan 0.000 0.455 96 R N 1.326 121.539 120.500 -0.478 0.000 2.698 96 R HA 0.124 4.462 4.340 -0.003 0.000 0.266 96 R C 0.582 176.770 176.300 -0.187 0.000 1.026 96 R CA 0.570 56.529 56.100 -0.234 0.000 1.102 96 R CB 0.533 30.812 30.300 -0.035 0.000 0.978 96 R HN 0.698 nan 8.270 nan 0.000 0.436 97 G N 2.060 110.785 108.800 -0.126 0.000 2.521 97 G HA2 0.437 4.395 3.960 -0.003 0.000 0.323 97 G HA3 0.437 4.395 3.960 -0.003 0.000 0.323 97 G C -2.436 172.451 174.900 -0.022 0.000 1.211 97 G CA -1.479 43.550 45.100 -0.119 0.000 0.979 97 G HN 0.328 nan 8.290 nan 0.000 0.490 98 P HA 0.171 nan 4.420 nan 0.000 0.268 98 P C 0.620 178.012 177.300 0.154 0.000 1.204 98 P CA 0.079 63.244 63.100 0.109 0.000 0.768 98 P CB 0.694 32.513 31.700 0.197 0.000 0.842 99 T N 2.486 117.096 114.554 0.093 0.000 3.496 99 T HA 0.055 4.403 4.350 -0.003 0.000 0.253 99 T C 0.648 175.393 174.700 0.075 0.000 1.134 99 T CA 0.569 62.717 62.100 0.080 0.000 0.993 99 T CB -0.649 68.248 68.868 0.047 0.000 1.018 99 T HN 0.209 nan 8.240 nan 0.000 0.571 100 M N 2.893 122.517 119.600 0.041 0.000 2.094 100 M HA 0.170 4.648 4.480 -0.003 0.000 0.348 100 M C 0.970 177.334 176.300 0.106 0.000 1.267 100 M CA -0.837 54.417 55.300 -0.077 0.000 1.125 100 M CB 0.839 33.276 32.600 -0.272 0.000 1.527 100 M HN 0.169 nan 8.290 nan 0.000 0.447 101 D N 2.347 122.785 120.400 0.063 0.000 2.234 101 D HA 0.002 4.640 4.640 -0.003 0.000 0.205 101 D C 0.154 176.562 176.300 0.180 0.000 0.962 101 D CA 0.660 54.740 54.000 0.133 0.000 0.855 101 D CB 0.407 41.260 40.800 0.088 0.000 0.951 101 D HN 0.311 nan 8.370 nan 0.000 0.500 102 V N 0.193 120.188 119.914 0.133 0.000 2.686 102 V HA 0.404 4.522 4.120 -0.003 0.000 0.306 102 V C -1.245 174.930 176.094 0.135 0.000 1.065 102 V CA -1.052 61.345 62.300 0.162 0.000 0.894 102 V CB 1.792 33.623 31.823 0.013 0.000 1.004 102 V HN 0.032 nan 8.190 nan 0.000 0.424 103 W N 1.594 122.877 121.300 -0.029 0.000 2.719 103 W HA 0.790 5.448 4.660 -0.004 0.000 0.352 103 W C 0.726 177.265 176.519 0.034 0.000 1.085 103 W CA -0.517 56.813 57.345 -0.026 0.000 1.187 103 W CB 1.456 30.852 29.460 -0.106 0.000 1.417 103 W HN 0.788 nan 8.180 nan 0.000 0.557 104 G N 0.092 109.075 108.800 0.305 0.000 2.588 104 G HA2 0.310 4.268 3.960 -0.003 0.000 0.281 104 G HA3 0.310 4.268 3.960 -0.003 0.000 0.281 104 G C 0.239 175.361 174.900 0.369 0.000 1.236 104 G CA -0.502 44.755 45.100 0.262 0.000 0.969 104 G HN 0.606 nan 8.290 nan 0.000 0.504 105 Q N -0.865 119.108 119.800 0.288 0.000 2.378 105 Q HA 0.374 4.712 4.340 -0.003 0.000 0.205 105 Q C 1.083 177.324 176.000 0.402 0.000 0.954 105 Q CA 0.369 56.352 55.803 0.299 0.000 0.901 105 Q CB 0.086 28.932 28.738 0.179 0.000 0.981 105 Q HN 1.277 nan 8.270 nan 0.000 0.483 106 G N 1.177 110.167 108.800 0.318 0.000 2.719 106 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.686 106 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.686 106 G C -1.314 173.567 174.900 -0.032 0.000 1.201 106 G CA -0.423 44.648 45.100 -0.050 0.000 0.768 106 G HN 0.353 nan 8.290 nan 0.000 0.629 107 I N 1.385 121.931 120.570 -0.041 0.000 2.436 107 I HA 0.719 4.887 4.170 -0.003 0.000 0.289 107 I C 0.583 176.722 176.117 0.038 0.000 1.010 107 I CA -0.321 61.001 61.300 0.037 0.000 1.098 107 I CB 1.962 40.020 38.000 0.096 0.000 1.266 107 I HN 0.987 nan 8.210 nan 0.000 0.434 108 T N 6.265 120.838 114.554 0.032 0.000 2.771 108 T HA 0.562 4.910 4.350 -0.003 0.000 0.291 108 T C -0.672 174.087 174.700 0.098 0.000 0.954 108 T CA -0.367 61.770 62.100 0.062 0.000 1.045 108 T CB 0.841 69.731 68.868 0.036 0.000 0.917 108 T HN 0.318 nan 8.240 nan 0.000 0.484 109 V N 5.062 125.074 119.914 0.163 0.000 2.495 109 V HA 0.511 4.630 4.120 -0.003 0.000 0.298 109 V C 0.376 176.562 176.094 0.152 0.000 1.031 109 V CA -0.774 61.602 62.300 0.126 0.000 0.871 109 V CB 2.024 33.883 31.823 0.060 0.000 0.988 109 V HN 1.088 nan 8.190 nan 0.000 0.432 110 T N 5.854 120.491 114.554 0.138 0.000 2.797 110 T HA 0.659 5.007 4.350 -0.003 0.000 0.279 110 T C -0.431 174.363 174.700 0.157 0.000 0.991 110 T CA -0.171 62.033 62.100 0.173 0.000 0.979 110 T CB 1.143 70.151 68.868 0.234 0.000 0.943 110 T HN 0.333 nan 8.240 nan 0.000 0.444 111 I N 3.018 123.660 120.570 0.120 0.000 2.307 111 I HA 0.551 4.719 4.170 -0.003 0.000 0.289 111 I C 0.301 176.443 176.117 0.041 0.000 1.021 111 I CA 0.148 61.490 61.300 0.069 0.000 1.224 111 I CB 1.299 39.324 38.000 0.041 0.000 1.376 111 I HN 0.533 nan 8.210 nan 0.000 0.470 112 S N 2.807 118.512 115.700 0.008 0.000 2.537 112 S HA 0.393 4.861 4.470 -0.003 0.000 0.271 112 S C 0.490 174.971 174.600 -0.198 0.000 1.148 112 S CA -0.209 57.917 58.200 -0.122 0.000 0.868 112 S CB 1.369 64.454 63.200 -0.192 0.000 1.115 112 S HN 0.599 nan 8.310 nan 0.000 0.461 113 S N 1.411 116.973 115.700 -0.230 0.000 2.575 113 S HA 0.183 4.651 4.470 -0.003 0.000 0.215 113 S C 0.871 175.305 174.600 -0.277 0.000 0.966 113 S CA 0.439 58.520 58.200 -0.197 0.000 0.911 113 S CB -0.600 62.517 63.200 -0.138 0.000 0.780 113 S HN 1.020 nan 8.310 nan 0.000 0.514 114 T N 0.017 114.267 114.554 -0.507 0.000 2.874 114 T HA 0.618 4.967 4.350 -0.003 0.000 0.281 114 T C 0.044 174.457 174.700 -0.478 0.000 0.994 114 T CA -0.515 61.261 62.100 -0.540 0.000 1.015 114 T CB 1.293 69.750 68.868 -0.685 0.000 1.028 114 T HN 0.120 nan 8.240 nan 0.000 0.523 115 S N 0.613 116.191 115.700 -0.203 0.000 2.681 115 S HA 0.504 4.972 4.470 -0.003 0.000 0.299 115 S C 0.121 174.819 174.600 0.163 0.000 1.113 115 S CA -0.878 57.319 58.200 -0.006 0.000 1.013 115 S CB 1.153 64.358 63.200 0.009 0.000 1.076 115 S HN 0.909 nan 8.310 nan 0.000 0.534 116 T N 2.618 117.321 114.554 0.249 0.000 2.923 116 T HA 0.140 4.488 4.350 -0.003 0.000 0.304 116 T C 0.020 174.880 174.700 0.266 0.000 1.044 116 T CA 0.662 62.953 62.100 0.318 0.000 1.141 116 T CB -0.279 68.711 68.868 0.204 0.000 1.023 116 T HN 0.582 nan 8.240 nan 0.000 0.533 117 K N 1.561 122.172 120.400 0.352 0.000 2.575 117 K HA 0.500 4.818 4.320 -0.003 0.000 0.255 117 K C -0.077 176.677 176.600 0.257 0.000 0.953 117 K CA -0.698 55.739 56.287 0.251 0.000 0.840 117 K CB 1.135 33.745 32.500 0.184 0.000 1.303 117 K HN 0.691 nan 8.250 nan 0.000 0.438 118 G N 3.680 112.602 108.800 0.203 0.000 2.569 118 G HA2 0.383 4.341 3.960 -0.003 0.000 0.249 118 G HA3 0.383 4.341 3.960 -0.003 0.000 0.249 118 G C -2.383 172.526 174.900 0.015 0.000 1.216 118 G CA -1.051 44.134 45.100 0.142 0.000 0.845 118 G HN 0.504 nan 8.290 nan 0.000 0.568 119 P HA 0.303 nan 4.420 nan 0.000 0.282 119 P C -0.507 176.722 177.300 -0.117 0.000 1.259 119 P CA -0.458 62.605 63.100 -0.061 0.000 0.826 119 P CB 1.753 33.352 31.700 -0.168 0.000 1.064 120 S N 0.104 115.706 115.700 -0.163 0.000 2.541 120 S HA 0.426 4.895 4.470 -0.003 0.000 0.283 120 S C -0.193 174.065 174.600 -0.571 0.000 1.196 120 S CA -0.575 57.394 58.200 -0.385 0.000 1.062 120 S CB 0.778 63.710 63.200 -0.447 0.000 1.009 120 S HN 0.213 nan 8.310 nan 0.000 0.502 121 V N 4.219 123.747 119.914 -0.644 0.000 2.378 121 V HA 0.508 4.626 4.120 -0.003 0.000 0.288 121 V C -1.180 174.603 176.094 -0.518 0.000 1.016 121 V CA -0.568 61.449 62.300 -0.473 0.000 0.840 121 V CB 0.453 32.123 31.823 -0.255 0.000 0.994 121 V HN 0.706 nan 8.190 nan 0.000 0.431 122 F N 6.083 126.049 119.950 0.026 0.000 2.492 122 F HA 0.663 5.188 4.527 -0.003 0.000 0.327 122 F C -2.051 173.781 175.800 0.053 0.000 1.079 122 F CA -2.953 55.069 58.000 0.036 0.000 0.967 122 F CB 1.736 40.759 39.000 0.039 0.000 1.169 122 F HN 0.270 nan 8.300 nan 0.000 0.472 123 P HA 0.253 nan 4.420 nan 0.000 0.279 123 P C -1.011 176.394 177.300 0.176 0.000 1.239 123 P CA -0.136 63.080 63.100 0.193 0.000 0.789 123 P CB 1.438 33.235 31.700 0.160 0.000 0.933 124 L N 2.428 123.754 121.223 0.171 0.000 2.337 124 L HA 0.593 4.932 4.340 -0.003 0.000 0.269 124 L C 0.244 177.177 176.870 0.105 0.000 1.018 124 L CA -0.526 54.391 54.840 0.129 0.000 0.876 124 L CB 1.145 43.289 42.059 0.141 0.000 1.236 124 L HN 0.412 nan 8.230 nan 0.000 0.436 125 A N 3.844 126.711 122.820 0.078 0.000 2.374 125 A HA 0.908 5.227 4.320 -0.003 0.000 0.317 125 A C -2.170 175.434 177.584 0.034 0.000 1.094 125 A CA -1.317 50.756 52.037 0.060 0.000 0.765 125 A CB 0.651 19.694 19.000 0.073 0.000 1.268 125 A HN 0.512 nan 8.150 nan 0.000 0.438 135 T N 0.739 115.282 114.554 -0.020 0.000 2.771 135 T HA 0.743 5.091 4.350 -0.003 0.000 0.281 135 T C -0.028 174.647 174.700 -0.041 0.000 0.982 135 T CA 0.502 62.583 62.100 -0.033 0.000 0.978 135 T CB 1.172 70.022 68.868 -0.029 0.000 0.930 135 T HN 0.866 nan 8.240 nan 0.000 0.447 136 A N 3.233 126.013 122.820 -0.066 0.000 2.380 136 A HA 0.949 5.267 4.320 -0.003 0.000 0.315 136 A C -0.425 177.087 177.584 -0.120 0.000 1.101 136 A CA -0.746 51.244 52.037 -0.078 0.000 0.771 136 A CB 1.470 20.425 19.000 -0.076 0.000 1.287 136 A HN 1.164 nan 8.150 nan 0.000 0.436 137 A N 0.713 123.473 122.820 -0.100 0.000 2.365 137 A HA 0.848 5.167 4.320 -0.003 0.000 0.318 137 A C -0.773 176.740 177.584 -0.119 0.000 1.091 137 A CA -0.444 51.522 52.037 -0.118 0.000 0.763 137 A CB 0.723 19.692 19.000 -0.051 0.000 1.248 137 A HN 1.988 nan 8.150 nan 0.000 0.442 138 L N -0.890 120.230 121.223 -0.171 0.000 2.600 138 L HA 1.076 5.414 4.340 -0.003 0.000 0.257 138 L C 0.006 176.834 176.870 -0.070 0.000 1.048 138 L CA -0.002 54.776 54.840 -0.104 0.000 0.869 138 L CB 1.335 43.307 42.059 -0.146 0.000 1.482 138 L HN 1.459 nan 8.230 nan 0.000 0.408 139 G N -1.400 107.494 108.800 0.156 0.000 2.427 139 G HA2 0.557 4.515 3.960 -0.003 0.000 0.306 139 G HA3 0.557 4.515 3.960 -0.003 0.000 0.306 139 G C -2.039 173.146 174.900 0.476 0.000 1.280 139 G CA -0.259 45.091 45.100 0.417 0.000 0.837 139 G HN 0.816 nan 8.290 nan 0.000 0.482 140 c N -0.512 118.341 118.600 0.422 0.000 2.547 140 c HA 0.712 5.280 4.570 -0.003 0.000 0.313 140 c C -0.575 173.625 174.090 0.184 0.000 1.191 140 c CA -0.545 55.915 56.329 0.218 0.000 1.474 140 c CB 0.810 43.340 42.510 0.033 0.000 2.081 140 c HN 0.794 nan 8.230 nan 0.000 0.476 141 L N 4.378 125.703 121.223 0.171 0.000 2.262 141 L HA 0.641 4.979 4.340 -0.003 0.000 0.288 141 L C -0.550 176.391 176.870 0.118 0.000 1.035 141 L CA 0.197 55.146 54.840 0.181 0.000 0.820 141 L CB 1.014 43.222 42.059 0.249 0.000 1.204 141 L HN 0.519 nan 8.230 nan 0.000 0.424 142 V N 6.048 126.019 119.914 0.095 0.000 2.304 142 V HA 0.381 4.500 4.120 -0.003 0.000 0.262 142 V C 0.214 176.407 176.094 0.166 0.000 1.061 142 V CA -0.518 61.796 62.300 0.024 0.000 0.872 142 V CB 0.495 32.282 31.823 -0.059 0.000 1.077 142 V HN 0.755 nan 8.190 nan 0.000 0.480 143 K N 3.060 123.543 120.400 0.137 0.000 2.203 143 K HA 0.406 4.724 4.320 -0.003 0.000 0.251 143 K C -0.549 176.176 176.600 0.207 0.000 0.944 143 K CA -0.580 55.839 56.287 0.220 0.000 0.829 143 K CB 1.126 33.788 32.500 0.270 0.000 1.125 143 K HN 0.602 nan 8.250 nan 0.000 0.430 144 D N 2.152 122.662 120.400 0.183 0.000 2.746 144 D HA -0.220 4.418 4.640 -0.003 0.000 0.241 144 D C -1.108 175.285 176.300 0.155 0.000 1.140 144 D CA 1.231 55.303 54.000 0.119 0.000 0.707 144 D CB -1.414 39.450 40.800 0.105 0.000 1.034 144 D HN 0.488 nan 8.370 nan 0.000 0.423 145 Y N -1.508 118.821 120.300 0.050 0.000 2.598 145 Y HA 0.821 5.369 4.550 -0.003 0.000 0.340 145 Y C -0.883 175.141 175.900 0.207 0.000 1.038 145 Y CA -1.823 56.248 58.100 -0.049 0.000 1.100 145 Y CB 1.533 39.749 38.460 -0.407 0.000 1.281 145 Y HN -0.037 nan 8.280 nan 0.000 0.488 146 F N 2.708 122.759 119.950 0.168 0.000 2.669 146 F HA 0.590 5.115 4.527 -0.003 0.000 0.315 146 F C -3.101 172.952 175.800 0.421 0.000 1.109 146 F CA -1.797 56.365 58.000 0.270 0.000 1.028 146 F CB 2.308 41.385 39.000 0.129 0.000 1.287 146 F HN 0.473 nan 8.300 nan 0.000 0.452 147 P HA 0.273 nan 4.420 nan 0.000 0.304 147 P C -0.948 176.257 177.300 -0.158 0.000 1.310 147 P CA -0.328 62.241 63.100 -0.885 0.000 0.796 147 P CB 1.345 32.507 31.700 -0.895 0.000 1.297 148 E N 0.287 120.258 120.200 -0.382 0.000 2.422 148 E HA 0.145 4.493 4.350 -0.003 0.000 0.260 148 E C -1.718 174.832 176.600 -0.083 0.000 1.108 148 E CA -0.617 55.631 56.400 -0.254 0.000 0.943 148 E CB -0.278 29.137 29.700 -0.474 0.000 0.961 148 E HN 0.443 nan 8.360 nan 0.000 0.443 149 P HA 0.415 nan 4.420 nan 0.000 0.309 149 P C -1.101 176.233 177.300 0.056 0.000 1.302 149 P CA -0.592 62.507 63.100 -0.002 0.000 0.835 149 P CB 1.632 33.306 31.700 -0.044 0.000 1.324 150 V N -0.670 119.212 119.914 -0.053 0.000 3.007 150 V HA 0.596 4.714 4.120 -0.003 0.000 0.311 150 V C -0.794 175.230 176.094 -0.117 0.000 1.120 150 V CA -0.434 61.771 62.300 -0.157 0.000 0.980 150 V CB 2.272 33.770 31.823 -0.542 0.000 1.033 150 V HN 0.919 nan 8.190 nan 0.000 0.429 151 T N 2.327 116.815 114.554 -0.110 0.000 2.829 151 T HA 0.842 5.191 4.350 -0.003 0.000 0.280 151 T C -1.016 173.620 174.700 -0.108 0.000 0.999 151 T CA -0.663 61.387 62.100 -0.084 0.000 0.983 151 T CB 1.569 70.398 68.868 -0.066 0.000 0.968 151 T HN 0.608 nan 8.240 nan 0.000 0.446 152 V N 2.762 122.623 119.914 -0.087 0.000 2.638 152 V HA 0.806 4.925 4.120 -0.003 0.000 0.306 152 V C -0.033 176.001 176.094 -0.100 0.000 1.052 152 V CA -0.779 61.443 62.300 -0.130 0.000 0.885 152 V CB 1.686 33.447 31.823 -0.102 0.000 0.999 152 V HN 1.299 nan 8.190 nan 0.000 0.424 153 S N 2.440 118.032 115.700 -0.179 0.000 2.661 153 S HA 0.838 5.307 4.470 -0.003 0.000 0.285 153 S C -1.801 172.660 174.600 -0.231 0.000 1.138 153 S CA -0.811 57.341 58.200 -0.080 0.000 0.855 153 S CB 1.969 65.147 63.200 -0.037 0.000 1.136 153 S HN 0.528 nan 8.310 nan 0.000 0.484 154 W N 0.815 122.125 121.300 0.017 0.000 2.702 154 W HA 0.547 5.205 4.660 -0.003 0.000 0.331 154 W C -0.200 176.342 176.519 0.037 0.000 1.049 154 W CA -0.183 57.187 57.345 0.041 0.000 1.230 154 W CB 0.946 30.445 29.460 0.064 0.000 1.408 154 W HN 0.852 nan 8.180 nan 0.000 0.492 155 N N 1.791 120.628 118.700 0.228 0.000 2.714 155 N HA -0.243 4.495 4.740 -0.003 0.000 0.252 155 N C 0.181 175.732 175.510 0.067 0.000 1.014 155 N CA 1.653 54.782 53.050 0.131 0.000 0.735 155 N CB -1.717 36.856 38.487 0.144 0.000 0.924 155 N HN 0.536 nan 8.380 nan 0.000 0.540 156 S N -3.356 112.361 115.700 0.028 0.000 3.587 156 S HA -0.147 4.321 4.470 -0.003 0.000 0.337 156 S C 1.447 176.060 174.600 0.022 0.000 1.119 156 S CA 1.718 59.921 58.200 0.006 0.000 0.976 156 S CB -1.656 61.544 63.200 -0.001 0.000 0.922 156 S HN 1.736 nan 8.310 nan 0.000 0.503 157 G N -0.195 108.635 108.800 0.050 0.000 2.213 157 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.236 157 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.236 157 G C 0.881 175.817 174.900 0.060 0.000 0.991 157 G CA 0.836 45.968 45.100 0.053 0.000 0.629 157 G HN 1.778 nan 8.290 nan 0.000 0.517 158 A N -0.501 122.356 122.820 0.061 0.000 2.121 158 A HA 0.538 4.856 4.320 -0.003 0.000 0.218 158 A C 1.177 178.802 177.584 0.070 0.000 1.154 158 A CA 1.319 53.387 52.037 0.052 0.000 0.679 158 A CB 0.061 19.084 19.000 0.038 0.000 0.795 158 A HN 0.962 nan 8.150 nan 0.000 0.458 159 L N 0.549 121.842 121.223 0.117 0.000 2.319 159 L HA 0.355 4.693 4.340 -0.003 0.000 0.281 159 L C 0.920 177.857 176.870 0.110 0.000 1.005 159 L CA 0.270 55.184 54.840 0.125 0.000 0.828 159 L CB 1.903 44.087 42.059 0.208 0.000 1.227 159 L HN 0.447 nan 8.230 nan 0.000 0.415 160 T N -2.094 112.486 114.554 0.043 0.000 3.105 160 T HA 0.068 4.416 4.350 -0.003 0.000 0.257 160 T C 0.746 175.418 174.700 -0.047 0.000 0.949 160 T CA 0.312 62.422 62.100 0.018 0.000 0.959 160 T CB 0.150 69.028 68.868 0.017 0.000 1.205 160 T HN 0.511 nan 8.240 nan 0.000 0.496 161 S N 0.883 116.549 115.700 -0.056 0.000 2.548 161 S HA 0.537 5.006 4.470 -0.003 0.000 0.277 161 S C 1.506 176.012 174.600 -0.156 0.000 1.315 161 S CA 0.311 58.454 58.200 -0.095 0.000 1.050 161 S CB 0.468 63.630 63.200 -0.063 0.000 0.918 161 S HN 1.614 nan 8.310 nan 0.000 0.497 162 G N 1.482 110.144 108.800 -0.230 0.000 2.213 162 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.236 162 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.236 162 G C 0.039 174.674 174.900 -0.441 0.000 0.991 162 G CA -0.115 44.805 45.100 -0.301 0.000 0.629 162 G HN 1.176 nan 8.290 nan 0.000 0.517 163 V N 1.056 120.739 119.914 -0.385 0.000 2.614 163 V HA 0.535 4.653 4.120 -0.003 0.000 0.291 163 V C 0.285 176.137 176.094 -0.404 0.000 1.049 163 V CA 0.059 62.160 62.300 -0.331 0.000 1.038 163 V CB 1.184 32.936 31.823 -0.119 0.000 0.980 163 V HN 0.425 nan 8.190 nan 0.000 0.481 164 H N 1.320 120.325 119.070 -0.109 0.000 3.078 164 H HA 0.359 4.913 4.556 -0.003 0.000 0.319 164 H C -0.508 174.673 175.328 -0.246 0.000 0.995 164 H CA -0.466 55.424 56.048 -0.264 0.000 1.417 164 H CB 1.413 30.926 29.762 -0.414 0.000 1.598 164 H HN 0.626 nan 8.280 nan 0.000 0.515 165 T N 4.493 119.013 114.554 -0.057 0.000 2.743 165 T HA 0.225 4.573 4.350 -0.003 0.000 0.292 165 T C -0.071 174.580 174.700 -0.082 0.000 0.972 165 T CA -0.477 61.649 62.100 0.043 0.000 0.967 165 T CB 0.045 68.966 68.868 0.088 0.000 0.926 165 T HN 0.199 nan 8.240 nan 0.000 0.459 166 F N 3.606 123.627 119.950 0.117 0.000 2.378 166 F HA 0.392 4.917 4.527 -0.003 0.000 0.319 166 F C -1.653 174.196 175.800 0.082 0.000 1.155 166 F CA -2.328 55.723 58.000 0.085 0.000 1.157 166 F CB -0.056 38.991 39.000 0.078 0.000 1.252 166 F HN 0.330 nan 8.300 nan 0.000 0.550 167 P HA 0.198 nan 4.420 nan 0.000 0.271 167 P C -0.961 176.461 177.300 0.204 0.000 1.216 167 P CA -0.201 63.003 63.100 0.174 0.000 0.771 167 P CB 0.574 32.362 31.700 0.147 0.000 0.864 168 A N 2.982 125.910 122.820 0.180 0.000 2.366 168 A HA 0.462 4.780 4.320 -0.003 0.000 0.249 168 A C 0.068 177.796 177.584 0.239 0.000 1.084 168 A CA -0.232 51.942 52.037 0.228 0.000 0.794 168 A CB 0.041 19.176 19.000 0.224 0.000 1.034 168 A HN 0.460 nan 8.150 nan 0.000 0.491 169 V N -0.097 119.959 119.914 0.237 0.000 2.555 169 V HA 0.652 4.770 4.120 -0.003 0.000 0.302 169 V C -0.369 175.806 176.094 0.134 0.000 1.038 169 V CA -1.017 61.386 62.300 0.172 0.000 0.887 169 V CB 1.202 33.081 31.823 0.093 0.000 0.991 169 V HN 0.838 nan 8.190 nan 0.000 0.434 170 L N 4.704 125.942 121.223 0.025 0.000 2.278 170 L HA 0.458 4.796 4.340 -0.003 0.000 0.287 170 L C 0.451 177.230 176.870 -0.151 0.000 1.072 170 L CA 0.526 55.199 54.840 -0.278 0.000 0.819 170 L CB 0.570 42.460 42.059 -0.282 0.000 1.176 170 L HN 0.906 nan 8.230 nan 0.000 0.435 171 Q N 1.968 121.670 119.800 -0.163 0.000 2.407 171 Q HA 0.180 4.518 4.340 -0.003 0.000 0.214 171 Q C 1.252 177.196 176.000 -0.094 0.000 1.043 171 Q CA 0.335 56.084 55.803 -0.090 0.000 0.983 171 Q CB 0.556 29.255 28.738 -0.066 0.000 1.211 171 Q HN 0.804 nan 8.270 nan 0.000 0.564 172 S N -0.776 114.887 115.700 -0.062 0.000 2.474 172 S HA -0.137 4.332 4.470 -0.003 0.000 0.235 172 S C 1.685 176.243 174.600 -0.070 0.000 0.997 172 S CA 1.131 59.297 58.200 -0.057 0.000 0.949 172 S CB -0.287 62.890 63.200 -0.038 0.000 0.766 172 S HN 0.630 nan 8.310 nan 0.000 0.517 173 S N 0.237 115.892 115.700 -0.076 0.000 2.561 173 S HA 0.400 4.868 4.470 -0.003 0.000 0.225 173 S C 1.676 176.202 174.600 -0.124 0.000 0.977 173 S CA 0.526 58.677 58.200 -0.082 0.000 0.926 173 S CB -0.721 62.442 63.200 -0.061 0.000 0.769 173 S HN 1.492 nan 8.310 nan 0.000 0.533 174 G N 0.505 109.213 108.800 -0.153 0.000 2.176 174 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.253 174 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.253 174 G C -0.121 174.633 174.900 -0.243 0.000 0.979 174 G CA 0.318 45.289 45.100 -0.214 0.000 0.641 174 G HN 0.538 nan 8.290 nan 0.000 0.530 175 L N -0.286 120.824 121.223 -0.189 0.000 2.334 175 L HA 0.688 5.026 4.340 -0.003 0.000 0.272 175 L C 0.479 177.188 176.870 -0.269 0.000 1.020 175 L CA -1.533 53.228 54.840 -0.132 0.000 0.812 175 L CB 1.047 43.077 42.059 -0.048 0.000 1.264 175 L HN 0.052 nan 8.230 nan 0.000 0.439 176 Y N 0.408 120.539 120.300 -0.282 0.000 2.316 176 Y HA 0.406 4.954 4.550 -0.003 0.000 0.324 176 Y C 0.558 176.247 175.900 -0.351 0.000 1.267 176 Y CA 0.086 57.888 58.100 -0.497 0.000 1.311 176 Y CB 1.668 39.441 38.460 -1.145 0.000 1.267 176 Y HN 0.436 nan 8.280 nan 0.000 0.516 177 S N 2.441 118.204 115.700 0.106 0.000 2.566 177 S HA 0.721 5.189 4.470 -0.003 0.000 0.273 177 S C -1.909 172.857 174.600 0.275 0.000 1.157 177 S CA -0.672 57.663 58.200 0.226 0.000 0.938 177 S CB 0.300 63.584 63.200 0.140 0.000 1.087 177 S HN 0.579 nan 8.310 nan 0.000 0.474 178 L N 2.070 123.485 121.223 0.320 0.000 2.409 178 L HA 1.027 5.365 4.340 -0.003 0.000 0.255 178 L C -0.641 176.360 176.870 0.219 0.000 1.027 178 L CA -0.570 54.428 54.840 0.262 0.000 0.834 178 L CB 1.555 43.785 42.059 0.285 0.000 1.426 178 L HN 0.584 nan 8.230 nan 0.000 0.411 179 S N -0.048 115.798 115.700 0.244 0.000 2.568 179 S HA 0.890 5.358 4.470 -0.003 0.000 0.293 179 S C -0.614 174.227 174.600 0.401 0.000 1.089 179 S CA -0.398 57.958 58.200 0.259 0.000 0.945 179 S CB 1.554 64.852 63.200 0.162 0.000 1.077 179 S HN 1.117 nan 8.310 nan 0.000 0.485 180 S N 0.891 116.821 115.700 0.384 0.000 2.557 180 S HA 0.749 5.218 4.470 -0.003 0.000 0.291 180 S C -0.695 174.218 174.600 0.521 0.000 1.116 180 S CA -0.405 58.068 58.200 0.454 0.000 0.992 180 S CB 0.710 64.156 63.200 0.409 0.000 1.028 180 S HN 1.687 nan 8.310 nan 0.000 0.484 181 V N 2.110 122.261 119.914 0.395 0.000 3.102 181 V HA 1.013 5.131 4.120 -0.003 0.000 0.312 181 V C -0.833 175.164 176.094 -0.162 0.000 1.135 181 V CA -0.721 61.677 62.300 0.164 0.000 1.022 181 V CB 1.511 33.469 31.823 0.226 0.000 1.056 181 V HN 0.793 nan 8.190 nan 0.000 0.436 182 V N 0.879 120.526 119.914 -0.445 0.000 2.932 182 V HA 0.699 4.817 4.120 -0.003 0.000 0.307 182 V C -0.472 175.364 176.094 -0.430 0.000 1.147 182 V CA 0.222 62.180 62.300 -0.569 0.000 0.951 182 V CB 2.390 33.608 31.823 -1.008 0.000 1.031 182 V HN 1.269 nan 8.190 nan 0.000 0.426 183 T N 5.237 119.602 114.554 -0.315 0.000 2.794 183 T HA 0.742 5.091 4.350 -0.003 0.000 0.280 183 T C -0.666 173.888 174.700 -0.243 0.000 0.987 183 T CA 0.096 62.057 62.100 -0.231 0.000 0.993 183 T CB 1.000 69.791 68.868 -0.129 0.000 0.939 183 T HN 1.339 nan 8.240 nan 0.000 0.449 184 V N 3.149 122.918 119.914 -0.242 0.000 3.160 184 V HA 0.830 4.948 4.120 -0.003 0.000 0.310 184 V C -3.089 172.945 176.094 -0.100 0.000 1.181 184 V CA -3.072 59.117 62.300 -0.184 0.000 1.047 184 V CB 1.653 33.297 31.823 -0.299 0.000 1.068 184 V HN 0.545 nan 8.190 nan 0.000 0.441 185 P HA 0.346 nan 4.420 nan 0.000 0.271 185 P C 0.739 178.039 177.300 0.001 0.000 1.220 185 P CA 0.234 63.327 63.100 -0.011 0.000 0.768 185 P CB 1.227 32.933 31.700 0.010 0.000 0.848 186 S N 2.028 117.725 115.700 -0.006 0.000 2.365 186 S HA -0.190 4.279 4.470 -0.003 0.000 0.225 186 S C 1.897 176.511 174.600 0.024 0.000 1.039 186 S CA 2.143 60.345 58.200 0.003 0.000 1.033 186 S CB -0.886 62.314 63.200 -0.000 0.000 0.887 186 S HN 0.699 nan 8.310 nan 0.000 0.447 187 S N 1.625 117.339 115.700 0.023 0.000 2.465 187 S HA -0.113 4.355 4.470 -0.003 0.000 0.241 187 S C 1.830 176.456 174.600 0.044 0.000 1.000 187 S CA 1.295 59.512 58.200 0.028 0.000 0.964 187 S CB -0.575 62.637 63.200 0.020 0.000 0.763 187 S HN 0.627 nan 8.310 nan 0.000 0.512 188 S N 1.499 117.240 115.700 0.068 0.000 2.496 188 S HA 0.199 4.667 4.470 -0.003 0.000 0.224 188 S C 1.703 176.393 174.600 0.151 0.000 0.996 188 S CA 0.139 58.402 58.200 0.105 0.000 0.927 188 S CB -0.757 62.539 63.200 0.160 0.000 0.774 188 S HN 0.500 nan 8.310 nan 0.000 0.524 189 L N 1.171 122.482 121.223 0.147 0.000 2.189 189 L HA -0.005 4.333 4.340 -0.003 0.000 0.214 189 L C 2.572 179.512 176.870 0.117 0.000 1.097 189 L CA 1.338 56.277 54.840 0.165 0.000 0.764 189 L CB -0.576 41.538 42.059 0.092 0.000 0.900 189 L HN 0.589 nan 8.230 nan 0.000 0.436 190 G N -2.239 106.605 108.800 0.072 0.000 3.126 190 G HA2 -0.003 3.956 3.960 -0.003 0.000 0.224 190 G HA3 -0.003 3.956 3.960 -0.003 0.000 0.224 190 G C 1.319 176.236 174.900 0.028 0.000 1.142 190 G CA 0.772 45.900 45.100 0.047 0.000 0.759 190 G HN 0.410 nan 8.290 nan 0.000 0.550 191 T N -3.644 110.923 114.554 0.021 0.000 2.966 191 T HA 0.274 4.622 4.350 -0.003 0.000 0.254 191 T C 0.626 175.301 174.700 -0.042 0.000 0.961 191 T CA -0.108 61.989 62.100 -0.005 0.000 0.915 191 T CB 0.485 69.353 68.868 -0.001 0.000 1.186 191 T HN 0.086 nan 8.240 nan 0.000 0.505 192 Q N 3.160 122.922 119.800 -0.064 0.000 2.256 192 Q HA 0.563 4.902 4.340 -0.003 0.000 0.257 192 Q C -0.448 175.327 176.000 -0.376 0.000 0.936 192 Q CA -0.307 55.365 55.803 -0.218 0.000 0.903 192 Q CB 1.641 30.238 28.738 -0.234 0.000 1.263 192 Q HN 0.484 nan 8.270 nan 0.000 0.440 193 T N 0.616 114.916 114.554 -0.423 0.000 2.902 193 T HA 0.629 4.977 4.350 -0.003 0.000 0.283 193 T C -0.922 173.448 174.700 -0.551 0.000 1.009 193 T CA -0.449 61.451 62.100 -0.333 0.000 1.051 193 T CB 0.582 69.377 68.868 -0.121 0.000 0.999 193 T HN 0.417 nan 8.240 nan 0.000 0.474 194 Y N 0.541 120.918 120.300 0.129 0.000 2.326 194 Y HA 0.546 5.095 4.550 -0.003 0.000 0.329 194 Y C 0.272 176.354 175.900 0.302 0.000 0.973 194 Y CA -0.805 57.441 58.100 0.242 0.000 1.162 194 Y CB 2.323 40.909 38.460 0.210 0.000 1.147 194 Y HN 0.791 nan 8.280 nan 0.000 0.456 195 T N 2.659 117.459 114.554 0.410 0.000 2.879 195 T HA 0.381 4.729 4.350 -0.003 0.000 0.290 195 T C -0.717 173.896 174.700 -0.145 0.000 0.993 195 T CA -0.742 61.439 62.100 0.135 0.000 0.975 195 T CB 0.384 69.277 68.868 0.042 0.000 0.981 195 T HN 0.756 nan 8.240 nan 0.000 0.439 196 c N 3.056 121.303 118.600 -0.587 0.000 2.330 196 c HA 0.695 5.263 4.570 -0.003 0.000 0.344 196 c C 0.048 173.825 174.090 -0.523 0.000 1.273 196 c CA -1.214 54.457 56.329 -1.096 0.000 1.879 196 c CB -1.252 40.370 42.510 -1.481 0.000 2.376 196 c HN 0.869 nan 8.230 nan 0.000 0.534 197 N N 2.204 120.649 118.700 -0.426 0.000 2.437 197 N HA 0.559 5.297 4.740 -0.003 0.000 0.259 197 N C -0.864 174.504 175.510 -0.236 0.000 0.983 197 N CA -0.449 52.453 53.050 -0.247 0.000 0.937 197 N CB 1.610 40.000 38.487 -0.162 0.000 1.122 197 N HN 0.649 nan 8.380 nan 0.000 0.499 198 V N 2.126 121.919 119.914 -0.201 0.000 2.435 198 V HA 0.415 4.533 4.120 -0.003 0.000 0.290 198 V C -0.208 175.807 176.094 -0.132 0.000 1.030 198 V CA -0.829 61.362 62.300 -0.182 0.000 0.881 198 V CB 1.383 33.087 31.823 -0.198 0.000 0.983 198 V HN 0.773 nan 8.190 nan 0.000 0.445 199 N N 1.932 120.562 118.700 -0.116 0.000 2.480 199 N HA 0.324 5.062 4.740 -0.003 0.000 0.289 199 N C -1.147 174.336 175.510 -0.044 0.000 1.073 199 N CA -0.551 52.454 53.050 -0.074 0.000 0.885 199 N CB 1.022 39.466 38.487 -0.071 0.000 1.421 199 N HN 0.928 nan 8.380 nan 0.000 0.503 200 H N 4.974 123.961 119.070 -0.138 0.000 2.632 200 H HA 0.191 4.745 4.556 -0.003 0.000 0.258 200 H C 0.432 175.718 175.328 -0.070 0.000 1.278 200 H CA -0.537 55.432 56.048 -0.132 0.000 1.352 200 H CB 0.709 30.386 29.762 -0.142 0.000 1.418 200 H HN 0.595 nan 8.280 nan 0.000 0.513 201 K N 2.498 122.772 120.400 -0.209 0.000 2.074 201 K HA -0.104 4.214 4.320 -0.003 0.000 0.209 201 K C -1.072 175.360 176.600 -0.279 0.000 1.048 201 K CA 0.892 57.064 56.287 -0.192 0.000 0.926 201 K CB -1.203 31.216 32.500 -0.135 0.000 0.713 201 K HN 0.478 nan 8.250 nan 0.000 0.444 202 P HA -0.171 nan 4.420 nan 0.000 0.217 202 P C 1.251 178.388 177.300 -0.272 0.000 1.148 202 P CA 1.900 64.762 63.100 -0.397 0.000 0.834 202 P CB -0.011 31.369 31.700 -0.534 0.000 0.783 203 S N -3.630 111.880 115.700 -0.316 0.000 2.629 203 S HA 0.178 4.646 4.470 -0.003 0.000 0.236 203 S C 0.450 175.048 174.600 -0.003 0.000 1.010 203 S CA -0.179 58.010 58.200 -0.019 0.000 0.981 203 S CB -1.123 62.209 63.200 0.219 0.000 0.919 203 S HN 0.114 nan 8.310 nan 0.000 0.514 204 N N 0.540 119.205 118.700 -0.058 0.000 2.741 204 N HA -0.129 4.609 4.740 -0.003 0.000 0.250 204 N C -1.067 174.440 175.510 -0.005 0.000 1.115 204 N CA 0.942 53.973 53.050 -0.033 0.000 0.724 204 N CB -1.800 36.675 38.487 -0.020 0.000 1.090 204 N HN 0.413 nan 8.380 nan 0.000 0.558 205 T N 1.064 115.633 114.554 0.025 0.000 2.733 205 T HA 0.322 4.670 4.350 -0.003 0.000 0.294 205 T C 0.166 174.863 174.700 -0.004 0.000 0.956 205 T CA -0.178 61.940 62.100 0.031 0.000 0.987 205 T CB 1.392 70.308 68.868 0.080 0.000 0.920 205 T HN 0.048 nan 8.240 nan 0.000 0.470 206 K N 2.495 122.879 120.400 -0.027 0.000 2.324 206 K HA 0.734 5.053 4.320 -0.003 0.000 0.253 206 K C -1.277 175.287 176.600 -0.060 0.000 0.932 206 K CA -0.818 55.440 56.287 -0.049 0.000 0.799 206 K CB 2.266 34.738 32.500 -0.046 0.000 1.154 206 K HN 0.298 nan 8.250 nan 0.000 0.425 207 V N 2.271 122.134 119.914 -0.085 0.000 2.808 207 V HA 0.255 4.373 4.120 -0.003 0.000 0.308 207 V C -1.268 174.759 176.094 -0.111 0.000 1.099 207 V CA -1.025 61.219 62.300 -0.094 0.000 0.920 207 V CB 2.251 34.005 31.823 -0.116 0.000 1.014 207 V HN 0.718 nan 8.190 nan 0.000 0.425 208 D N 3.422 123.767 120.400 -0.093 0.000 2.425 208 D HA 0.479 5.118 4.640 -0.003 0.000 0.240 208 D C -0.536 175.713 176.300 -0.085 0.000 1.080 208 D CA -0.503 53.438 54.000 -0.098 0.000 0.836 208 D CB 2.326 43.085 40.800 -0.069 0.000 1.125 208 D HN 0.457 nan 8.370 nan 0.000 0.525 209 K N 2.191 122.526 120.400 -0.109 0.000 2.483 209 K HA 0.322 4.640 4.320 -0.003 0.000 0.256 209 K C -0.707 175.882 176.600 -0.019 0.000 0.961 209 K CA -0.872 55.376 56.287 -0.065 0.000 0.873 209 K CB 0.956 33.406 32.500 -0.084 0.000 1.107 209 K HN 0.102 nan 8.250 nan 0.000 0.432 210 R N 3.081 123.599 120.500 0.031 0.000 2.298 210 R HA 0.393 4.731 4.340 -0.003 0.000 0.310 210 R C -1.307 175.072 176.300 0.132 0.000 1.068 210 R CA -0.307 55.846 56.100 0.088 0.000 0.957 210 R CB 0.690 31.029 30.300 0.065 0.000 1.003 210 R HN 0.364 nan 8.270 nan 0.000 0.454 211 V N 5.307 125.352 119.914 0.217 0.000 2.417 211 V HA 0.443 4.561 4.120 -0.003 0.000 0.291 211 V C -0.269 175.949 176.094 0.207 0.000 1.024 211 V CA -0.596 61.837 62.300 0.221 0.000 0.861 211 V CB 1.372 33.377 31.823 0.305 0.000 0.985 211 V HN 0.908 nan 8.190 nan 0.000 0.436 212 E N 4.901 125.189 120.200 0.146 0.000 2.392 212 E HA 0.550 4.898 4.350 -0.003 0.000 0.269 212 E C -2.590 174.064 176.600 0.090 0.000 0.924 212 E CA -1.856 54.618 56.400 0.123 0.000 0.784 212 E CB 1.910 31.670 29.700 0.100 0.000 1.292 212 E HN 0.469 nan 8.360 nan 0.000 0.447 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.131 63.100 0.051 0.000 0.800 213 P CB 0.000 31.726 31.700 0.043 0.000 0.726