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 1hxy_1_B DATA FIRST_RESID 3 DATA SEQUENCE TRPRFLWQLK FEcHFFNGTE RVRLLERCIY NQEESVRFDS DVGEYRAVTE DATA SEQUENCE LGRPDAEYWN SQKDLLEQRR AAVDTYcRHN YGVGESFTVQ RRVEPKVTVY DATA SEQUENCE PXXXXXXXXH NLLVcSVSGF YPGSIEVRWF RNGQEEKAGV VSTGLIQNGD DATA SEQUENCE WTFQTLVMLE TVPRSGEVYT cQVEHPSVTS PLTVEWRA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.690 174.700 -0.017 0.000 1.109 3 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 3 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 4 R N 1.147 121.641 120.500 -0.011 0.000 2.758 4 R HA 0.388 4.731 4.340 0.005 0.000 0.263 4 R C -2.444 173.819 176.300 -0.061 0.000 1.010 4 R CA -0.662 55.431 56.100 -0.011 0.000 1.114 4 R CB -0.505 29.805 30.300 0.016 0.000 0.985 4 R HN 0.334 nan 8.270 nan 0.000 0.439 5 P HA 0.169 nan 4.420 nan 0.000 0.275 5 P C -0.765 176.270 177.300 -0.443 0.000 1.227 5 P CA -0.148 62.792 63.100 -0.266 0.000 0.781 5 P CB 0.841 32.395 31.700 -0.243 0.000 0.906 6 R N 1.903 122.076 120.500 -0.544 0.000 2.720 6 R HA 0.638 4.981 4.340 0.005 0.000 0.272 6 R C -0.722 175.080 176.300 -0.829 0.000 0.991 6 R CA -0.560 55.262 56.100 -0.464 0.000 1.010 6 R CB 0.680 30.851 30.300 -0.215 0.000 1.141 6 R HN 0.414 nan 8.270 nan 0.000 0.494 7 F N 1.073 121.026 119.950 0.006 0.000 2.539 7 F HA 0.433 4.963 4.527 0.005 0.000 0.318 7 F C -0.401 175.400 175.800 0.002 0.000 1.135 7 F CA -0.930 57.067 58.000 -0.005 0.000 0.915 7 F CB 1.598 40.663 39.000 0.109 0.000 1.176 7 F HN 0.154 nan 8.300 nan 0.000 0.440 8 L N 4.164 125.410 121.223 0.039 0.000 2.386 8 L HA 0.587 4.929 4.340 0.005 0.000 0.271 8 L C -1.766 175.222 176.870 0.197 0.000 0.993 8 L CA -0.675 54.211 54.840 0.077 0.000 0.819 8 L CB 2.088 44.127 42.059 -0.033 0.000 1.294 8 L HN 0.755 nan 8.230 nan 0.000 0.414 9 W N 6.485 127.835 121.300 0.083 0.000 2.683 9 W HA 0.530 5.195 4.660 0.009 0.000 0.329 9 W C -1.630 174.947 176.519 0.096 0.000 1.037 9 W CA -0.510 56.918 57.345 0.137 0.000 1.232 9 W CB 1.943 31.509 29.460 0.177 0.000 1.390 9 W HN 0.588 nan 8.180 nan 0.000 0.465 10 Q N 4.051 123.405 119.800 -0.745 0.000 2.375 10 Q HA 0.528 4.871 4.340 0.005 0.000 0.271 10 Q C -1.649 173.887 176.000 -0.774 0.000 1.074 10 Q CA -1.079 54.385 55.803 -0.565 0.000 0.808 10 Q CB 3.303 31.858 28.738 -0.307 0.000 1.327 10 Q HN 0.409 nan 8.270 nan 0.000 0.441 11 L N 2.240 123.211 121.223 -0.420 0.000 2.409 11 L HA 0.519 4.862 4.340 0.005 0.000 0.272 11 L C -1.734 174.965 176.870 -0.285 0.000 0.980 11 L CA -0.141 54.479 54.840 -0.367 0.000 0.826 11 L CB 1.676 43.642 42.059 -0.156 0.000 1.268 11 L HN 0.463 nan 8.230 nan 0.000 0.407 12 K N 5.260 125.423 120.400 -0.394 0.000 2.443 12 K HA 0.559 4.882 4.320 0.005 0.000 0.252 12 K C -1.700 174.686 176.600 -0.357 0.000 0.933 12 K CA -0.353 55.794 56.287 -0.232 0.000 0.792 12 K CB 2.052 34.490 32.500 -0.104 0.000 1.185 12 K HN 0.304 nan 8.250 nan 0.000 0.425 13 F N 2.000 122.007 119.950 0.094 0.000 2.403 13 F HA 0.273 4.802 4.527 0.004 0.000 0.355 13 F C 0.083 175.975 175.800 0.154 0.000 1.119 13 F CA -0.749 57.342 58.000 0.152 0.000 1.007 13 F CB 1.461 40.572 39.000 0.184 0.000 1.194 13 F HN 0.308 nan 8.300 nan 0.000 0.443 14 E N 2.666 122.995 120.200 0.216 0.000 2.133 14 E HA 0.435 4.788 4.350 0.005 0.000 0.274 14 E C -1.230 175.314 176.600 -0.094 0.000 0.930 14 E CA -0.681 55.725 56.400 0.010 0.000 0.770 14 E CB 1.590 31.270 29.700 -0.033 0.000 1.104 14 E HN 0.457 nan 8.360 nan 0.000 0.403 15 c N 3.985 122.435 118.600 -0.250 0.000 2.251 15 c HA 0.261 4.834 4.570 0.005 0.000 0.323 15 c C -0.096 173.542 174.090 -0.754 0.000 1.241 15 c CA -0.709 55.357 56.329 -0.439 0.000 1.601 15 c CB -0.712 41.543 42.510 -0.425 0.000 2.251 15 c HN 0.674 nan 8.230 nan 0.000 0.488 16 H N 2.803 121.582 119.070 -0.484 0.000 2.517 16 H HA 0.368 4.924 4.556 0.000 0.000 0.317 16 H C -0.782 174.060 175.328 -0.810 0.000 1.080 16 H CA 0.110 55.853 56.048 -0.508 0.000 1.301 16 H CB 0.885 30.507 29.762 -0.233 0.000 1.425 16 H HN 0.501 nan 8.280 nan 0.000 0.471 17 F N 3.284 122.989 119.950 -0.408 0.000 2.458 17 F HA 0.325 4.852 4.527 0.000 0.000 0.336 17 F C -0.367 175.097 175.800 -0.560 0.000 1.114 17 F CA -0.748 57.059 58.000 -0.323 0.000 0.987 17 F CB 0.919 39.844 39.000 -0.126 0.000 1.130 17 F HN 0.309 nan 8.300 nan 0.000 0.458 18 F N 1.398 121.442 119.950 0.156 0.000 2.493 18 F HA 0.349 4.875 4.527 -0.003 0.000 0.329 18 F C 0.194 176.027 175.800 0.055 0.000 1.126 18 F CA -1.664 56.390 58.000 0.090 0.000 0.937 18 F CB 1.514 40.541 39.000 0.046 0.000 1.146 18 F HN 0.576 nan 8.300 nan 0.000 0.442 19 N N 2.466 121.277 118.700 0.185 0.000 2.648 19 N HA -0.090 4.653 4.740 0.005 0.000 0.265 19 N C 0.528 176.066 175.510 0.047 0.000 1.100 19 N CA 1.285 54.397 53.050 0.102 0.000 0.715 19 N CB -0.726 37.819 38.487 0.096 0.000 0.881 19 N HN 1.314 nan 8.380 nan 0.000 0.548 20 G N 0.576 109.387 108.800 0.018 0.000 2.687 20 G HA2 -0.349 3.614 3.960 0.005 0.000 0.303 20 G HA3 -0.349 3.614 3.960 0.005 0.000 0.303 20 G C 0.687 175.410 174.900 -0.295 0.000 1.209 20 G CA 0.901 45.951 45.100 -0.085 0.000 0.968 20 G HN 1.111 nan 8.290 nan 0.000 0.549 21 T N 1.038 115.440 114.554 -0.254 0.000 3.275 21 T HA 0.570 4.923 4.350 0.005 0.000 0.298 21 T C 1.805 176.489 174.700 -0.027 0.000 0.988 21 T CA 1.764 63.721 62.100 -0.239 0.000 0.936 21 T CB -0.067 68.534 68.868 -0.445 0.000 1.159 21 T HN 1.062 nan 8.240 nan 0.000 0.519 22 E N 1.874 122.080 120.200 0.010 0.000 2.047 22 E HA 0.023 4.376 4.350 0.005 0.000 0.191 22 E C 1.095 177.739 176.600 0.074 0.000 0.987 22 E CA 0.895 57.318 56.400 0.037 0.000 0.799 22 E CB -0.225 29.497 29.700 0.036 0.000 0.752 22 E HN 0.522 nan 8.360 nan 0.000 0.449 23 R N -0.654 119.934 120.500 0.146 0.000 2.393 23 R HA 0.614 4.957 4.340 0.005 0.000 0.315 23 R C -1.416 175.075 176.300 0.318 0.000 0.952 23 R CA -0.561 55.644 56.100 0.175 0.000 0.842 23 R CB 2.254 32.622 30.300 0.114 0.000 1.163 23 R HN 0.179 nan 8.270 nan 0.000 0.450 24 V N 3.536 123.563 119.914 0.188 0.000 2.531 24 V HA 0.458 4.581 4.120 0.005 0.000 0.301 24 V C -0.388 175.767 176.094 0.102 0.000 1.034 24 V CA -0.868 61.494 62.300 0.104 0.000 0.865 24 V CB 2.146 33.982 31.823 0.022 0.000 0.995 24 V HN 0.682 nan 8.190 nan 0.000 0.424 25 R N 4.196 124.777 120.500 0.135 0.000 2.476 25 R HA 0.709 5.052 4.340 0.005 0.000 0.305 25 R C -1.756 174.616 176.300 0.121 0.000 0.965 25 R CA -0.681 55.504 56.100 0.141 0.000 0.867 25 R CB 1.625 32.054 30.300 0.214 0.000 1.176 25 R HN 0.593 nan 8.270 nan 0.000 0.447 26 L N 5.375 126.673 121.223 0.125 0.000 2.282 26 L HA 0.512 4.855 4.340 0.005 0.000 0.288 26 L C -1.767 175.228 176.870 0.208 0.000 1.033 26 L CA -0.626 54.329 54.840 0.192 0.000 0.807 26 L CB 1.470 43.697 42.059 0.278 0.000 1.209 26 L HN 0.687 nan 8.230 nan 0.000 0.423 27 L N 5.019 126.378 121.223 0.227 0.000 2.342 27 L HA 0.494 4.837 4.340 0.005 0.000 0.276 27 L C -0.564 176.406 176.870 0.166 0.000 0.997 27 L CA -0.054 54.889 54.840 0.171 0.000 0.838 27 L CB 1.421 43.580 42.059 0.167 0.000 1.224 27 L HN 0.783 nan 8.230 nan 0.000 0.416 28 E N 5.015 125.315 120.200 0.167 0.000 2.115 28 E HA 0.464 4.817 4.350 0.005 0.000 0.282 28 E C -0.921 175.674 176.600 -0.009 0.000 0.987 28 E CA -0.612 55.800 56.400 0.021 0.000 0.797 28 E CB 0.665 30.438 29.700 0.121 0.000 1.086 28 E HN 0.552 nan 8.360 nan 0.000 0.397 29 R N 2.872 123.296 120.500 -0.126 0.000 2.562 29 R HA 0.478 4.821 4.340 0.005 0.000 0.298 29 R C -1.113 175.104 176.300 -0.138 0.000 0.961 29 R CA -0.582 55.480 56.100 -0.063 0.000 0.881 29 R CB 1.748 32.015 30.300 -0.056 0.000 1.159 29 R HN 0.443 nan 8.270 nan 0.000 0.450 30 C N 3.759 123.032 119.300 -0.044 0.000 2.298 30 C HA 0.584 5.047 4.460 0.005 0.000 0.323 30 C C -0.542 174.312 174.990 -0.226 0.000 1.284 30 C CA -0.761 58.151 59.018 -0.176 0.000 1.577 30 C CB -0.078 27.779 27.740 0.194 0.000 2.249 30 C HN 0.654 nan 8.230 nan 0.000 0.497 31 I N 3.663 123.942 120.570 -0.485 0.000 2.418 31 I HA 0.288 4.461 4.170 0.005 0.000 0.287 31 I C -0.552 175.460 176.117 -0.175 0.000 1.008 31 I CA -0.406 60.748 61.300 -0.243 0.000 1.104 31 I CB 0.726 38.613 38.000 -0.189 0.000 1.264 31 I HN 0.578 nan 8.210 nan 0.000 0.438 32 Y N 7.763 128.074 120.300 0.018 0.000 2.326 32 Y HA 0.395 4.948 4.550 0.005 0.000 0.337 32 Y C 1.013 176.988 175.900 0.126 0.000 1.023 32 Y CA -0.083 58.148 58.100 0.219 0.000 1.143 32 Y CB 0.357 39.008 38.460 0.318 0.000 1.183 32 Y HN 0.758 nan 8.280 nan 0.000 0.485 33 N N 2.686 121.153 118.700 -0.388 0.000 2.255 33 N HA -0.387 4.356 4.740 0.005 0.000 0.167 33 N C 0.444 175.875 175.510 -0.133 0.000 0.511 33 N CA 2.049 54.904 53.050 -0.325 0.000 1.462 33 N CB -0.837 37.403 38.487 -0.412 0.000 1.370 33 N HN 0.843 nan 8.380 nan 0.000 0.407 34 Q N 1.493 121.248 119.800 -0.075 0.000 2.112 34 Q HA 0.167 4.509 4.340 0.005 0.000 0.222 34 Q C -0.929 175.072 176.000 0.002 0.000 0.798 34 Q CA 0.014 55.795 55.803 -0.037 0.000 1.060 34 Q CB 0.668 29.385 28.738 -0.034 0.000 1.184 34 Q HN 0.425 nan 8.270 nan 0.000 0.475 35 E N 1.507 121.731 120.200 0.041 0.000 2.141 35 E HA 0.104 4.457 4.350 0.005 0.000 0.259 35 E C -1.139 175.516 176.600 0.091 0.000 0.883 35 E CA -0.214 56.233 56.400 0.077 0.000 0.744 35 E CB 1.054 30.827 29.700 0.122 0.000 1.150 35 E HN 0.239 nan 8.360 nan 0.000 0.420 36 E N 2.483 122.714 120.200 0.051 0.000 2.465 36 E HA -0.049 4.304 4.350 0.005 0.000 0.260 36 E C 0.376 177.030 176.600 0.089 0.000 0.980 36 E CA 0.568 56.995 56.400 0.045 0.000 0.927 36 E CB 0.649 30.366 29.700 0.029 0.000 0.934 36 E HN 0.617 nan 8.360 nan 0.000 0.459 37 S N 2.997 118.769 115.700 0.120 0.000 2.539 37 S HA 0.185 4.658 4.470 0.005 0.000 0.226 37 S C 0.245 174.932 174.600 0.145 0.000 1.054 37 S CA -0.092 58.193 58.200 0.142 0.000 0.910 37 S CB 1.068 64.383 63.200 0.191 0.000 0.818 37 S HN 0.332 nan 8.310 nan 0.000 0.490 38 V N 1.920 121.946 119.914 0.186 0.000 3.204 38 V HA 0.768 4.891 4.120 0.005 0.000 0.298 38 V C -2.154 174.116 176.094 0.293 0.000 1.328 38 V CA -0.896 61.551 62.300 0.244 0.000 1.035 38 V CB 2.274 34.270 31.823 0.289 0.000 1.095 38 V HN 0.818 nan 8.190 nan 0.000 0.442 39 R N 3.506 124.208 120.500 0.335 0.000 2.690 39 R HA 0.522 4.865 4.340 0.005 0.000 0.269 39 R C -2.455 173.989 176.300 0.240 0.000 1.037 39 R CA -0.672 55.597 56.100 0.282 0.000 0.877 39 R CB 1.631 32.007 30.300 0.127 0.000 1.255 39 R HN 0.765 nan 8.270 nan 0.000 0.467 40 F N 2.100 121.998 119.950 -0.087 0.000 2.449 40 F HA 0.390 4.920 4.527 0.005 0.000 0.342 40 F C -1.009 174.695 175.800 -0.161 0.000 1.127 40 F CA -0.720 57.056 58.000 -0.374 0.000 0.975 40 F CB 1.584 40.092 39.000 -0.819 0.000 1.146 40 F HN 0.582 nan 8.300 nan 0.000 0.444 41 D N 3.653 123.575 120.400 -0.798 0.000 2.381 41 D HA 0.132 4.775 4.640 0.005 0.000 0.235 41 D C 0.898 176.696 176.300 -0.836 0.000 1.068 41 D CA 0.016 53.691 54.000 -0.542 0.000 0.832 41 D CB 2.034 42.656 40.800 -0.297 0.000 1.101 41 D HN 0.645 nan 8.370 nan 0.000 0.515 42 S N 2.942 118.336 115.700 -0.511 0.000 2.419 42 S HA -0.207 4.266 4.470 0.005 0.000 0.235 42 S C 1.027 175.488 174.600 -0.231 0.000 1.019 42 S CA 0.948 58.963 58.200 -0.307 0.000 0.982 42 S CB 0.016 63.237 63.200 0.036 0.000 0.789 42 S HN 0.467 nan 8.310 nan 0.000 0.490 43 D N 1.063 121.343 120.400 -0.200 0.000 2.264 43 D HA 0.045 4.688 4.640 0.005 0.000 0.208 43 D C 1.895 178.101 176.300 -0.157 0.000 0.966 43 D CA 0.643 54.557 54.000 -0.143 0.000 0.864 43 D CB -0.157 40.569 40.800 -0.122 0.000 0.933 43 D HN 0.416 nan 8.370 nan 0.000 0.499 44 V N -0.472 119.300 119.914 -0.236 0.000 2.725 44 V HA 0.155 4.278 4.120 0.005 0.000 0.247 44 V C 1.973 177.961 176.094 -0.178 0.000 1.058 44 V CA 1.208 63.392 62.300 -0.193 0.000 1.080 44 V CB -0.023 31.674 31.823 -0.211 0.000 0.713 44 V HN 0.359 nan 8.190 nan 0.000 0.465 45 G N 1.158 109.787 108.800 -0.285 0.000 2.195 45 G HA2 -0.241 3.722 3.960 0.005 0.000 0.246 45 G HA3 -0.241 3.722 3.960 0.005 0.000 0.246 45 G C 0.130 175.063 174.900 0.055 0.000 0.984 45 G CA 0.477 45.520 45.100 -0.095 0.000 0.633 45 G HN 0.772 nan 8.290 nan 0.000 0.525 46 E N -1.324 118.833 120.200 -0.070 0.000 2.416 46 E HA 0.597 4.950 4.350 0.005 0.000 0.280 46 E C -0.732 175.945 176.600 0.127 0.000 1.055 46 E CA -1.398 55.117 56.400 0.191 0.000 0.825 46 E CB 0.559 30.377 29.700 0.197 0.000 1.312 46 E HN 0.162 nan 8.360 nan 0.000 0.452 47 Y N 0.764 121.281 120.300 0.360 0.000 2.550 47 Y HA 0.300 4.854 4.550 0.006 0.000 0.343 47 Y C 0.570 176.575 175.900 0.175 0.000 1.245 47 Y CA 0.177 58.469 58.100 0.319 0.000 1.462 47 Y CB 0.676 39.390 38.460 0.424 0.000 1.340 47 Y HN 0.219 nan 8.280 nan 0.000 0.604 48 R N 1.124 121.804 120.500 0.300 0.000 2.548 48 R HA 0.582 4.925 4.340 0.005 0.000 0.280 48 R C -1.150 175.256 176.300 0.176 0.000 1.061 48 R CA -1.119 55.086 56.100 0.176 0.000 0.915 48 R CB 1.852 32.204 30.300 0.087 0.000 1.210 48 R HN 0.731 nan 8.270 nan 0.000 0.442 49 A N 1.797 124.695 122.820 0.130 0.000 2.401 49 A HA 0.304 4.627 4.320 0.005 0.000 0.259 49 A C 1.204 178.839 177.584 0.084 0.000 1.103 49 A CA -0.370 51.731 52.037 0.107 0.000 0.789 49 A CB 0.519 19.558 19.000 0.066 0.000 1.035 49 A HN 0.629 nan 8.150 nan 0.000 0.491 50 V N 0.540 120.506 119.914 0.086 0.000 3.590 50 V HA 0.281 4.404 4.120 0.005 0.000 0.265 50 V C 0.603 176.731 176.094 0.056 0.000 1.239 50 V CA 1.404 63.743 62.300 0.065 0.000 1.117 50 V CB -1.084 30.778 31.823 0.065 0.000 0.818 50 V HN 1.195 nan 8.190 nan 0.000 0.451 51 T N -4.740 109.850 114.554 0.060 0.000 2.843 51 T HA 0.451 4.804 4.350 0.005 0.000 0.302 51 T C 0.363 175.087 174.700 0.040 0.000 1.232 51 T CA -0.316 61.815 62.100 0.051 0.000 1.009 51 T CB 1.988 70.895 68.868 0.064 0.000 1.254 51 T HN -0.027 nan 8.240 nan 0.000 0.504 52 E N 0.327 120.544 120.200 0.028 0.000 2.209 52 E HA -0.037 4.316 4.350 0.005 0.000 0.196 52 E C 1.910 178.510 176.600 -0.000 0.000 0.993 52 E CA 0.847 57.254 56.400 0.012 0.000 0.819 52 E CB -0.351 29.353 29.700 0.007 0.000 0.745 52 E HN 0.619 nan 8.360 nan 0.000 0.477 53 L N -0.355 120.872 121.223 0.007 0.000 2.131 53 L HA -0.118 4.225 4.340 0.005 0.000 0.210 53 L C 2.239 179.095 176.870 -0.023 0.000 1.092 53 L CA 1.285 56.116 54.840 -0.016 0.000 0.759 53 L CB -0.431 41.626 42.059 -0.004 0.000 0.903 53 L HN 0.171 nan 8.230 nan 0.000 0.435 54 G N -1.118 107.690 108.800 0.012 0.000 2.623 54 G HA2 -0.161 3.802 3.960 0.005 0.000 0.214 54 G HA3 -0.161 3.802 3.960 0.005 0.000 0.214 54 G C 1.612 176.487 174.900 -0.041 0.000 1.138 54 G CA -0.056 45.045 45.100 0.002 0.000 0.794 54 G HN 0.200 nan 8.290 nan 0.000 0.535 55 R N 0.895 121.381 120.500 -0.023 0.000 2.140 55 R HA -0.145 4.198 4.340 0.005 0.000 0.250 55 R C -0.261 175.999 176.300 -0.065 0.000 1.150 55 R CA 2.084 58.169 56.100 -0.024 0.000 0.966 55 R CB -0.666 29.625 30.300 -0.016 0.000 0.869 55 R HN 0.329 nan 8.270 nan 0.000 0.445 56 P HA -0.083 nan 4.420 nan 0.000 0.219 56 P C 0.126 177.290 177.300 -0.226 0.000 1.150 56 P CA 1.243 64.257 63.100 -0.144 0.000 0.814 56 P CB 0.057 31.660 31.700 -0.163 0.000 0.787 57 D N -0.576 119.614 120.400 -0.350 0.000 2.194 57 D HA -0.021 4.622 4.640 0.005 0.000 0.204 57 D C 1.941 177.833 176.300 -0.679 0.000 0.964 57 D CA 1.080 54.618 54.000 -0.770 0.000 0.846 57 D CB -0.415 39.796 40.800 -0.981 0.000 0.962 57 D HN 0.082 nan 8.370 nan 0.000 0.490 58 A N 1.914 124.597 122.820 -0.230 0.000 1.898 58 A HA -0.185 4.138 4.320 0.005 0.000 0.216 58 A C 2.120 179.736 177.584 0.054 0.000 1.181 58 A CA 1.507 53.564 52.037 0.033 0.000 0.620 58 A CB -0.467 18.617 19.000 0.140 0.000 0.819 58 A HN 0.368 nan 8.150 nan 0.000 0.442 59 E N -1.897 118.308 120.200 0.007 0.000 2.158 59 E HA -0.190 4.162 4.350 0.005 0.000 0.191 59 E C 1.896 178.538 176.600 0.070 0.000 0.982 59 E CA 1.175 57.605 56.400 0.050 0.000 0.823 59 E CB -0.523 29.199 29.700 0.036 0.000 0.766 59 E HN 0.648 nan 8.360 nan 0.000 0.468 60 Y N 0.863 121.080 120.300 -0.139 0.000 2.263 60 Y HA -0.111 4.442 4.550 0.005 0.000 0.292 60 Y C 1.535 177.441 175.900 0.010 0.000 1.130 60 Y CA 1.046 59.072 58.100 -0.123 0.000 1.179 60 Y CB -0.259 38.046 38.460 -0.259 0.000 0.998 60 Y HN 0.051 nan 8.280 nan 0.000 0.532 61 W N 0.724 121.824 121.300 -0.333 0.000 2.443 61 W HA -0.063 4.600 4.660 0.004 0.000 0.296 61 W C 1.921 178.321 176.519 -0.199 0.000 1.202 61 W CA 0.876 57.938 57.345 -0.473 0.000 1.312 61 W CB -1.279 27.745 29.460 -0.726 0.000 1.120 61 W HN 0.122 nan 8.180 nan 0.000 0.536 62 N N 0.362 119.177 118.700 0.192 0.000 2.443 62 N HA -0.131 4.612 4.740 0.005 0.000 0.184 62 N C 1.668 177.251 175.510 0.121 0.000 1.037 62 N CA 1.621 54.804 53.050 0.221 0.000 0.896 62 N CB -0.568 38.054 38.487 0.225 0.000 0.959 62 N HN 0.122 nan 8.380 nan 0.000 0.442 63 S N -0.460 115.280 115.700 0.066 0.000 2.603 63 S HA 0.052 4.525 4.470 0.005 0.000 0.220 63 S C 0.595 175.208 174.600 0.021 0.000 0.967 63 S CA -0.096 58.133 58.200 0.049 0.000 0.920 63 S CB -0.005 63.234 63.200 0.065 0.000 0.773 63 S HN 0.214 nan 8.310 nan 0.000 0.529 64 Q N 1.576 121.370 119.800 -0.010 0.000 2.655 64 Q HA 0.332 4.675 4.340 0.005 0.000 0.228 64 Q C 0.723 176.723 176.000 0.001 0.000 1.186 64 Q CA -0.438 55.349 55.803 -0.027 0.000 1.004 64 Q CB 1.190 29.871 28.738 -0.096 0.000 1.242 64 Q HN 0.423 nan 8.270 nan 0.000 0.558 65 K N 2.314 122.724 120.400 0.017 0.000 2.066 65 K HA -0.309 4.014 4.320 0.005 0.000 0.221 65 K C 0.817 177.421 176.600 0.008 0.000 1.056 65 K CA 2.174 58.475 56.287 0.023 0.000 0.950 65 K CB 0.168 32.682 32.500 0.022 0.000 0.726 65 K HN 0.521 nan 8.250 nan 0.000 0.456 66 D N 0.684 121.081 120.400 -0.006 0.000 2.221 66 D HA -0.174 4.469 4.640 0.005 0.000 0.204 66 D C 1.873 178.149 176.300 -0.042 0.000 0.982 66 D CA 0.941 54.929 54.000 -0.020 0.000 0.857 66 D CB -0.035 40.752 40.800 -0.022 0.000 0.934 66 D HN 0.353 nan 8.370 nan 0.000 0.475 67 L N 0.240 121.433 121.223 -0.050 0.000 2.027 67 L HA -0.115 4.228 4.340 0.005 0.000 0.206 67 L C 2.325 179.148 176.870 -0.079 0.000 1.074 67 L CA 0.866 55.654 54.840 -0.086 0.000 0.745 67 L CB -0.146 41.846 42.059 -0.111 0.000 0.898 67 L HN -0.013 nan 8.230 nan 0.000 0.433 68 L N -0.257 120.958 121.223 -0.013 0.000 2.093 68 L HA -0.155 4.188 4.340 0.005 0.000 0.208 68 L C 2.756 179.614 176.870 -0.020 0.000 1.085 68 L CA 0.862 55.705 54.840 0.005 0.000 0.755 68 L CB -0.537 41.590 42.059 0.114 0.000 0.904 68 L HN 0.327 nan 8.230 nan 0.000 0.435 69 E N -0.144 120.051 120.200 -0.008 0.000 2.085 69 E HA -0.274 4.079 4.350 0.005 0.000 0.194 69 E C 2.049 178.630 176.600 -0.032 0.000 0.994 69 E CA 1.036 57.435 56.400 -0.002 0.000 0.801 69 E CB -0.214 29.485 29.700 -0.002 0.000 0.743 69 E HN 0.454 nan 8.360 nan 0.000 0.453 70 Q N 0.939 120.697 119.800 -0.070 0.000 2.046 70 Q HA -0.142 4.201 4.340 0.005 0.000 0.200 70 Q C 2.099 178.006 176.000 -0.154 0.000 0.975 70 Q CA 1.139 56.883 55.803 -0.100 0.000 0.836 70 Q CB 0.006 28.674 28.738 -0.117 0.000 0.896 70 Q HN 0.090 nan 8.270 nan 0.000 0.428 71 R N 0.303 120.637 120.500 -0.277 0.000 2.120 71 R HA -0.052 4.291 4.340 0.005 0.000 0.234 71 R C 2.312 178.441 176.300 -0.285 0.000 1.123 71 R CA 1.018 56.800 56.100 -0.530 0.000 0.975 71 R CB -0.451 29.088 30.300 -1.269 0.000 0.866 71 R HN 0.315 nan 8.270 nan 0.000 0.446 72 R N 0.092 120.555 120.500 -0.060 0.000 2.075 72 R HA 0.029 4.372 4.340 0.005 0.000 0.232 72 R C 2.067 178.430 176.300 0.105 0.000 1.126 72 R CA 1.323 57.520 56.100 0.161 0.000 0.963 72 R CB -0.233 30.155 30.300 0.148 0.000 0.858 72 R HN 0.142 nan 8.270 nan 0.000 0.435 73 A N 0.829 123.676 122.820 0.045 0.000 2.167 73 A HA 0.129 4.452 4.320 0.005 0.000 0.214 73 A C 2.175 179.798 177.584 0.066 0.000 1.151 73 A CA 0.923 52.989 52.037 0.049 0.000 0.735 73 A CB -0.245 18.769 19.000 0.023 0.000 0.802 73 A HN 0.349 nan 8.150 nan 0.000 0.467 74 A N -0.174 122.681 122.820 0.059 0.000 1.978 74 A HA -0.079 4.244 4.320 0.005 0.000 0.220 74 A C 2.105 179.813 177.584 0.207 0.000 1.170 74 A CA 1.760 53.865 52.037 0.112 0.000 0.636 74 A CB -0.906 18.127 19.000 0.056 0.000 0.810 74 A HN 0.395 nan 8.150 nan 0.000 0.448 75 V N 0.420 120.439 119.914 0.175 0.000 2.370 75 V HA -0.322 3.801 4.120 0.005 0.000 0.252 75 V C 2.091 178.270 176.094 0.143 0.000 1.068 75 V CA 2.496 64.886 62.300 0.150 0.000 1.061 75 V CB -0.598 31.297 31.823 0.119 0.000 0.656 75 V HN 0.600 nan 8.190 nan 0.000 0.455 76 D N -0.568 119.911 120.400 0.131 0.000 2.320 76 D HA -0.069 4.574 4.640 0.005 0.000 0.228 76 D C 2.310 178.700 176.300 0.151 0.000 0.978 76 D CA 1.733 55.809 54.000 0.125 0.000 0.905 76 D CB -0.254 40.601 40.800 0.091 0.000 1.051 76 D HN 0.595 nan 8.370 nan 0.000 0.471 77 T N -1.102 113.530 114.554 0.129 0.000 2.833 77 T HA -0.203 4.150 4.350 0.005 0.000 0.269 77 T C 1.881 176.693 174.700 0.187 0.000 1.054 77 T CA 0.961 63.128 62.100 0.111 0.000 1.135 77 T CB -0.305 68.591 68.868 0.045 0.000 0.869 77 T HN 0.115 nan 8.240 nan 0.000 0.466 78 Y N 0.378 120.721 120.300 0.071 0.000 2.347 78 Y HA 0.268 4.821 4.550 0.005 0.000 0.274 78 Y C 2.691 178.706 175.900 0.192 0.000 1.124 78 Y CA -0.451 57.701 58.100 0.088 0.000 1.208 78 Y CB -0.543 37.925 38.460 0.012 0.000 1.142 78 Y HN 0.237 nan 8.280 nan 0.000 0.506 79 c N 1.883 120.472 118.600 -0.018 0.000 2.386 79 c HA -0.185 4.388 4.570 0.005 0.000 0.279 79 c C 2.759 177.056 174.090 0.344 0.000 1.208 79 c CA 1.755 58.092 56.329 0.014 0.000 1.747 79 c CB -1.257 41.241 42.510 -0.021 0.000 2.046 79 c HN 0.550 nan 8.230 nan 0.000 0.453 80 R N -0.530 120.149 120.500 0.299 0.000 2.083 80 R HA -0.172 4.171 4.340 0.005 0.000 0.237 80 R C 2.129 178.530 176.300 0.168 0.000 1.137 80 R CA 2.081 58.327 56.100 0.242 0.000 0.951 80 R CB -0.716 29.677 30.300 0.155 0.000 0.851 80 R HN 0.742 nan 8.270 nan 0.000 0.434 81 H N 1.120 120.248 119.070 0.096 0.000 2.267 81 H HA -0.083 4.476 4.556 0.005 0.000 0.297 81 H C 1.782 177.133 175.328 0.038 0.000 1.080 81 H CA 2.058 58.145 56.048 0.064 0.000 1.278 81 H CB -0.125 29.679 29.762 0.069 0.000 1.365 81 H HN 0.096 nan 8.280 nan 0.000 0.489 82 N N -0.415 118.311 118.700 0.044 0.000 2.289 82 N HA -0.187 4.556 4.740 0.005 0.000 0.184 82 N C 1.644 177.065 175.510 -0.149 0.000 1.016 82 N CA 1.158 54.175 53.050 -0.055 0.000 0.872 82 N CB -0.533 37.930 38.487 -0.039 0.000 0.973 82 N HN 0.490 nan 8.380 nan 0.000 0.433 83 Y N 1.231 121.379 120.300 -0.254 0.000 2.145 83 Y HA -0.075 4.475 4.550 0.001 0.000 0.286 83 Y C 2.375 178.050 175.900 -0.374 0.000 1.145 83 Y CA 1.894 59.716 58.100 -0.463 0.000 1.148 83 Y CB -0.661 37.344 38.460 -0.757 0.000 0.981 83 Y HN 0.017 nan 8.280 nan 0.000 0.507 84 G N -0.850 107.901 108.800 -0.080 0.000 2.443 84 G HA2 -0.186 3.777 3.960 0.005 0.000 0.219 84 G HA3 -0.186 3.777 3.960 0.005 0.000 0.219 84 G C 1.643 176.392 174.900 -0.252 0.000 1.131 84 G CA 1.133 46.152 45.100 -0.136 0.000 0.775 84 G HN 0.370 nan 8.290 nan 0.000 0.547 85 V N 0.998 120.723 119.914 -0.314 0.000 2.295 85 V HA -0.014 4.109 4.120 0.005 0.000 0.246 85 V C 2.781 178.710 176.094 -0.276 0.000 1.049 85 V CA 2.103 64.251 62.300 -0.254 0.000 1.024 85 V CB -0.602 31.098 31.823 -0.205 0.000 0.648 85 V HN 0.440 nan 8.190 nan 0.000 0.447 86 G N -1.408 107.106 108.800 -0.477 0.000 3.159 86 G HA2 -0.002 3.961 3.960 0.005 0.000 0.232 86 G HA3 -0.002 3.961 3.960 0.005 0.000 0.232 86 G C 1.237 175.487 174.900 -1.082 0.000 1.116 86 G CA 0.469 44.962 45.100 -1.013 0.000 0.767 86 G HN 0.523 nan 8.290 nan 0.000 0.547 87 E N 1.836 121.608 120.200 -0.713 0.000 2.164 87 E HA -0.312 4.041 4.350 0.005 0.000 0.206 87 E C 2.532 178.882 176.600 -0.417 0.000 1.032 87 E CA 2.004 58.044 56.400 -0.599 0.000 0.832 87 E CB -0.149 29.290 29.700 -0.436 0.000 0.742 87 E HN 0.494 nan 8.360 nan 0.000 0.460 88 S N -0.023 115.477 115.700 -0.334 0.000 2.399 88 S HA -0.183 4.290 4.470 0.005 0.000 0.231 88 S C 1.623 176.178 174.600 -0.076 0.000 1.022 88 S CA 1.308 59.421 58.200 -0.146 0.000 0.983 88 S CB -0.607 62.572 63.200 -0.036 0.000 0.803 88 S HN 0.537 nan 8.310 nan 0.000 0.480 89 F N 1.262 121.122 119.950 -0.150 0.000 2.661 89 F HA 0.507 5.036 4.527 0.005 0.000 0.306 89 F C 1.420 177.099 175.800 -0.202 0.000 1.094 89 F CA -0.011 57.872 58.000 -0.194 0.000 1.254 89 F CB -0.340 38.504 39.000 -0.261 0.000 1.040 89 F HN 0.287 nan 8.300 nan 0.000 0.562 90 T N -3.136 111.257 114.554 -0.269 0.000 3.330 90 T HA 0.133 4.486 4.350 0.005 0.000 0.240 90 T C 1.590 176.347 174.700 0.095 0.000 0.988 90 T CA 0.947 63.060 62.100 0.022 0.000 1.253 90 T CB -0.795 68.022 68.868 -0.085 0.000 1.163 90 T HN -0.030 nan 8.240 nan 0.000 0.382 91 V N 2.577 122.421 119.914 -0.116 0.000 2.295 91 V HA -0.156 3.967 4.120 0.005 0.000 0.246 91 V C 2.696 178.804 176.094 0.023 0.000 1.049 91 V CA 2.150 64.410 62.300 -0.067 0.000 1.024 91 V CB -0.987 30.703 31.823 -0.223 0.000 0.648 91 V HN 0.539 nan 8.190 nan 0.000 0.447 92 Q N -0.594 119.194 119.800 -0.019 0.000 2.451 92 Q HA 0.038 4.381 4.340 0.005 0.000 0.206 92 Q C 1.240 177.291 176.000 0.085 0.000 0.947 92 Q CA -0.137 55.680 55.803 0.023 0.000 0.937 92 Q CB 0.033 28.762 28.738 -0.016 0.000 1.025 92 Q HN 0.500 nan 8.270 nan 0.000 0.511 93 R N 1.556 122.136 120.500 0.133 0.000 2.502 93 R HA 0.068 4.411 4.340 0.005 0.000 0.292 93 R C -0.816 175.673 176.300 0.315 0.000 0.998 93 R CA 0.580 56.780 56.100 0.167 0.000 1.056 93 R CB 0.363 30.693 30.300 0.050 0.000 0.939 93 R HN -0.067 nan 8.270 nan 0.000 0.411 94 R N 2.911 123.559 120.500 0.246 0.000 2.510 94 R HA 0.363 4.706 4.340 0.005 0.000 0.294 94 R C -1.621 174.848 176.300 0.282 0.000 1.056 94 R CA -0.506 55.766 56.100 0.286 0.000 0.918 94 R CB 2.335 32.736 30.300 0.168 0.000 1.187 94 R HN 0.329 nan 8.270 nan 0.000 0.437 95 V N 2.711 122.863 119.914 0.396 0.000 2.483 95 V HA 0.282 4.404 4.120 0.005 0.000 0.297 95 V C -0.102 176.179 176.094 0.313 0.000 1.027 95 V CA -0.863 61.620 62.300 0.305 0.000 0.855 95 V CB 1.810 33.809 31.823 0.293 0.000 0.995 95 V HN 0.700 nan 8.190 nan 0.000 0.424 96 E N 6.658 126.985 120.200 0.212 0.000 2.414 96 E HA 0.155 4.508 4.350 0.005 0.000 0.263 96 E C -2.189 174.475 176.600 0.108 0.000 1.000 96 E CA -1.194 55.295 56.400 0.148 0.000 0.914 96 E CB 1.030 30.796 29.700 0.110 0.000 0.948 96 E HN 0.448 nan 8.360 nan 0.000 0.444 97 P HA 0.088 nan 4.420 nan 0.000 0.277 97 P C -0.811 176.525 177.300 0.060 0.000 1.240 97 P CA -0.368 62.780 63.100 0.080 0.000 0.798 97 P CB 0.838 32.440 31.700 -0.163 0.000 0.979 98 K N 2.287 122.745 120.400 0.098 0.000 2.263 98 K HA 0.318 4.641 4.320 0.005 0.000 0.272 98 K C -1.137 175.499 176.600 0.061 0.000 1.033 98 K CA -0.693 55.636 56.287 0.071 0.000 0.884 98 K CB 0.615 33.162 32.500 0.079 0.000 1.107 98 K HN 0.220 nan 8.250 nan 0.000 0.460 99 V N 3.831 123.765 119.914 0.032 0.000 2.394 99 V HA 0.424 4.547 4.120 0.005 0.000 0.282 99 V C 0.096 176.219 176.094 0.048 0.000 1.031 99 V CA -0.591 61.718 62.300 0.014 0.000 0.881 99 V CB 1.637 33.440 31.823 -0.034 0.000 0.982 99 V HN 0.739 nan 8.190 nan 0.000 0.451 100 T N 3.766 118.364 114.554 0.073 0.000 2.900 100 T HA 0.698 5.051 4.350 0.005 0.000 0.295 100 T C -0.807 173.974 174.700 0.135 0.000 1.044 100 T CA -0.486 61.700 62.100 0.143 0.000 0.995 100 T CB 2.099 71.099 68.868 0.221 0.000 1.072 100 T HN 0.356 nan 8.240 nan 0.000 0.473 101 V N 3.747 123.775 119.914 0.190 0.000 2.577 101 V HA 0.749 4.872 4.120 0.005 0.000 0.303 101 V C -1.452 174.757 176.094 0.191 0.000 1.042 101 V CA -0.892 61.484 62.300 0.128 0.000 0.872 101 V CB 1.160 33.104 31.823 0.202 0.000 0.998 101 V HN 0.957 nan 8.190 nan 0.000 0.423 102 Y N 3.351 123.634 120.300 -0.028 0.000 2.592 102 Y HA 0.814 5.368 4.550 0.006 0.000 0.334 102 Y C -3.255 172.471 175.900 -0.290 0.000 1.136 102 Y CA -2.931 55.083 58.100 -0.143 0.000 1.042 102 Y CB 1.023 39.464 38.460 -0.032 0.000 1.325 102 Y HN 0.404 nan 8.280 nan 0.000 0.457 113 N N 2.969 121.638 118.700 -0.052 0.000 2.469 113 N HA 0.546 5.289 4.740 0.005 0.000 0.286 113 N C -1.687 173.718 175.510 -0.175 0.000 1.275 113 N CA -0.846 52.146 53.050 -0.098 0.000 0.790 113 N CB 1.921 40.317 38.487 -0.152 0.000 1.446 113 N HN 0.268 nan 8.380 nan 0.000 0.501 114 L N 3.169 124.264 121.223 -0.213 0.000 2.388 114 L HA 0.473 4.816 4.340 0.005 0.000 0.267 114 L C -1.614 175.036 176.870 -0.367 0.000 0.995 114 L CA -0.514 54.173 54.840 -0.254 0.000 0.864 114 L CB 0.893 42.866 42.059 -0.143 0.000 1.216 114 L HN 0.445 nan 8.230 nan 0.000 0.430 115 L N 5.134 126.029 121.223 -0.547 0.000 2.349 115 L HA 0.494 4.837 4.340 0.005 0.000 0.275 115 L C -0.200 176.462 176.870 -0.347 0.000 1.115 115 L CA 0.052 54.513 54.840 -0.633 0.000 0.820 115 L CB 1.562 43.001 42.059 -1.033 0.000 1.135 115 L HN 0.306 nan 8.230 nan 0.000 0.445 116 V N 2.268 121.984 119.914 -0.329 0.000 2.444 116 V HA 0.301 4.424 4.120 0.005 0.000 0.294 116 V C -0.511 175.451 176.094 -0.220 0.000 1.022 116 V CA -0.692 61.418 62.300 -0.316 0.000 0.850 116 V CB 1.797 33.148 31.823 -0.786 0.000 0.992 116 V HN 0.864 nan 8.190 nan 0.000 0.426 117 c N 5.022 123.624 118.600 0.003 0.000 2.239 117 c HA 0.614 5.187 4.570 0.005 0.000 0.323 117 c C 0.745 174.763 174.090 -0.120 0.000 1.205 117 c CA -0.301 55.932 56.329 -0.160 0.000 1.584 117 c CB -0.132 42.081 42.510 -0.494 0.000 2.201 117 c HN 0.924 nan 8.230 nan 0.000 0.475 118 S N 4.352 120.019 115.700 -0.055 0.000 2.475 118 S HA 0.674 5.147 4.470 0.005 0.000 0.281 118 S C -0.614 174.011 174.600 0.043 0.000 1.198 118 S CA -0.358 57.871 58.200 0.047 0.000 1.063 118 S CB 0.556 63.863 63.200 0.178 0.000 0.972 118 S HN 0.703 nan 8.310 nan 0.000 0.486 119 V N 5.676 125.632 119.914 0.070 0.000 2.380 119 V HA 0.562 4.685 4.120 0.005 0.000 0.286 119 V C -0.243 176.034 176.094 0.306 0.000 1.015 119 V CA -0.611 61.743 62.300 0.089 0.000 0.834 119 V CB 1.014 32.797 31.823 -0.066 0.000 1.009 119 V HN 0.970 nan 8.190 nan 0.000 0.428 120 S N 2.005 117.872 115.700 0.278 0.000 2.632 120 S HA 0.847 5.320 4.470 0.005 0.000 0.289 120 S C 0.684 175.411 174.600 0.211 0.000 1.115 120 S CA -0.168 58.181 58.200 0.248 0.000 0.889 120 S CB 1.918 65.194 63.200 0.127 0.000 1.116 120 S HN 2.085 nan 8.310 nan 0.000 0.486 121 G N 0.447 109.278 108.800 0.052 0.000 2.179 121 G HA2 -0.210 3.753 3.960 0.005 0.000 0.257 121 G HA3 -0.210 3.753 3.960 0.005 0.000 0.257 121 G C -0.235 174.731 174.900 0.110 0.000 1.010 121 G CA 0.625 45.751 45.100 0.044 0.000 0.736 121 G HN 1.414 nan 8.290 nan 0.000 0.513 122 F N -1.605 118.402 119.950 0.096 0.000 2.408 122 F HA 0.885 5.409 4.527 -0.006 0.000 0.325 122 F C -0.190 175.799 175.800 0.315 0.000 1.082 122 F CA -2.644 55.393 58.000 0.061 0.000 1.032 122 F CB 1.123 39.945 39.000 -0.297 0.000 1.259 122 F HN 0.150 nan 8.300 nan 0.000 0.503 123 Y N 1.289 121.871 120.300 0.471 0.000 2.480 123 Y HA 0.489 5.048 4.550 0.015 0.000 0.329 123 Y C -2.980 173.253 175.900 0.554 0.000 1.127 123 Y CA -2.539 55.864 58.100 0.506 0.000 1.037 123 Y CB 2.215 40.910 38.460 0.392 0.000 1.320 123 Y HN 0.426 nan 8.280 nan 0.000 0.446 124 P HA 0.220 nan 4.420 nan 0.000 0.282 124 P C 0.473 177.545 177.300 -0.380 0.000 1.286 124 P CA 0.474 63.134 63.100 -0.733 0.000 0.777 124 P CB 0.762 32.196 31.700 -0.443 0.000 1.184 125 G N -1.230 107.011 108.800 -0.931 0.000 2.650 125 G HA2 -0.091 3.872 3.960 0.005 0.000 0.214 125 G HA3 -0.091 3.872 3.960 0.005 0.000 0.214 125 G C 0.661 175.313 174.900 -0.413 0.000 1.136 125 G CA 0.371 44.683 45.100 -1.313 0.000 0.789 125 G HN 0.541 nan 8.290 nan 0.000 0.536 126 S N 0.062 115.611 115.700 -0.252 0.000 2.488 126 S HA 0.541 5.014 4.470 0.005 0.000 0.278 126 S C -0.424 174.154 174.600 -0.037 0.000 1.259 126 S CA -0.358 57.760 58.200 -0.137 0.000 1.061 126 S CB 0.124 63.239 63.200 -0.141 0.000 0.910 126 S HN 0.277 nan 8.310 nan 0.000 0.491 127 I N 3.197 123.725 120.570 -0.071 0.000 2.897 127 I HA 0.381 4.554 4.170 0.005 0.000 0.299 127 I C -1.757 174.288 176.117 -0.119 0.000 1.527 127 I CA -0.475 60.763 61.300 -0.103 0.000 0.979 127 I CB 1.835 39.642 38.000 -0.322 0.000 1.360 127 I HN 0.533 nan 8.210 nan 0.000 0.495 128 E N 5.389 125.517 120.200 -0.120 0.000 2.234 128 E HA 0.519 4.872 4.350 0.005 0.000 0.266 128 E C -1.544 174.978 176.600 -0.130 0.000 0.877 128 E CA -0.697 55.642 56.400 -0.100 0.000 0.758 128 E CB 3.010 32.672 29.700 -0.062 0.000 1.170 128 E HN 0.285 nan 8.360 nan 0.000 0.415 129 V N 3.746 123.576 119.914 -0.139 0.000 2.380 129 V HA 0.372 4.495 4.120 0.005 0.000 0.286 129 V C -0.198 175.781 176.094 -0.192 0.000 1.015 129 V CA -0.702 61.483 62.300 -0.192 0.000 0.834 129 V CB 1.268 32.953 31.823 -0.229 0.000 1.009 129 V HN 0.489 nan 8.190 nan 0.000 0.428 130 R N 2.854 123.248 120.500 -0.177 0.000 2.589 130 R HA 0.542 4.885 4.340 0.005 0.000 0.293 130 R C -1.281 174.874 176.300 -0.240 0.000 0.963 130 R CA -0.499 55.483 56.100 -0.197 0.000 0.905 130 R CB 2.251 32.446 30.300 -0.174 0.000 1.144 130 R HN 0.594 nan 8.270 nan 0.000 0.459 131 W N 1.585 122.739 121.300 -0.243 0.000 2.516 131 W HA 0.457 5.119 4.660 0.003 0.000 0.343 131 W C -0.643 175.676 176.519 -0.333 0.000 1.094 131 W CA -0.339 56.935 57.345 -0.119 0.000 1.250 131 W CB 1.134 30.556 29.460 -0.063 0.000 1.308 131 W HN 0.339 nan 8.180 nan 0.000 0.588 132 F N 1.736 121.986 119.950 0.500 0.000 2.574 132 F HA 0.334 4.865 4.527 0.007 0.000 0.313 132 F C -0.137 175.821 175.800 0.264 0.000 1.130 132 F CA -1.187 56.984 58.000 0.284 0.000 0.936 132 F CB 1.852 40.957 39.000 0.175 0.000 1.219 132 F HN 0.105 nan 8.300 nan 0.000 0.445 133 R N 3.711 124.383 120.500 0.287 0.000 2.247 133 R HA 0.329 4.672 4.340 0.005 0.000 0.329 133 R C -0.390 175.880 176.300 -0.050 0.000 1.014 133 R CA -0.113 55.967 56.100 -0.034 0.000 0.907 133 R CB 0.057 30.352 30.300 -0.007 0.000 1.146 133 R HN 0.837 nan 8.270 nan 0.000 0.499 134 N N 3.221 121.857 118.700 -0.106 0.000 2.758 134 N HA -0.182 4.561 4.740 0.005 0.000 0.248 134 N C 0.495 176.013 175.510 0.012 0.000 1.076 134 N CA 1.369 54.381 53.050 -0.064 0.000 0.696 134 N CB -1.138 37.297 38.487 -0.088 0.000 0.979 134 N HN 1.069 nan 8.380 nan 0.000 0.550 135 G N -0.760 108.079 108.800 0.064 0.000 2.162 135 G HA2 -0.343 3.620 3.960 0.005 0.000 0.260 135 G HA3 -0.343 3.620 3.960 0.005 0.000 0.260 135 G C -0.132 174.893 174.900 0.208 0.000 0.976 135 G CA 0.775 45.895 45.100 0.034 0.000 0.655 135 G HN 0.562 nan 8.290 nan 0.000 0.533 136 Q N 0.110 120.087 119.800 0.295 0.000 2.322 136 Q HA 0.505 4.848 4.340 0.005 0.000 0.265 136 Q C 0.035 176.220 176.000 0.308 0.000 0.985 136 Q CA -0.604 55.366 55.803 0.279 0.000 0.849 136 Q CB 1.851 30.665 28.738 0.126 0.000 1.274 136 Q HN 0.504 nan 8.270 nan 0.000 0.449 137 E N 1.402 121.714 120.200 0.186 0.000 2.415 137 E HA 0.200 4.552 4.350 0.005 0.000 0.262 137 E C -0.759 175.777 176.600 -0.107 0.000 1.038 137 E CA 0.237 56.481 56.400 -0.261 0.000 0.921 137 E CB 0.529 30.034 29.700 -0.325 0.000 0.950 137 E HN 0.644 nan 8.360 nan 0.000 0.438 138 E N 3.815 123.937 120.200 -0.129 0.000 2.316 138 E HA 0.180 4.533 4.350 0.005 0.000 0.254 138 E C -0.431 176.152 176.600 -0.028 0.000 0.902 138 E CA -0.618 55.763 56.400 -0.032 0.000 0.801 138 E CB 1.172 30.887 29.700 0.025 0.000 1.270 138 E HN 0.600 nan 8.360 nan 0.000 0.414 139 K N 0.452 120.834 120.400 -0.031 0.000 2.352 139 K HA 0.376 4.699 4.320 0.005 0.000 0.194 139 K C 0.960 177.556 176.600 -0.006 0.000 1.038 139 K CA 0.742 57.019 56.287 -0.017 0.000 1.023 139 K CB 0.843 33.326 32.500 -0.027 0.000 0.840 139 K HN 0.673 nan 8.250 nan 0.000 0.519 140 A N 0.055 122.868 122.820 -0.012 0.000 2.340 140 A HA 0.474 4.797 4.320 0.005 0.000 0.268 140 A C 0.973 178.542 177.584 -0.025 0.000 1.100 140 A CA 0.430 52.459 52.037 -0.013 0.000 0.803 140 A CB 0.019 19.012 19.000 -0.011 0.000 1.043 140 A HN 0.440 nan 8.150 nan 0.000 0.488 141 G N 0.250 109.035 108.800 -0.024 0.000 2.196 141 G HA2 -0.189 3.774 3.960 0.005 0.000 0.268 141 G HA3 -0.189 3.774 3.960 0.005 0.000 0.268 141 G C 0.267 175.137 174.900 -0.050 0.000 0.975 141 G CA 0.382 45.458 45.100 -0.039 0.000 0.648 141 G HN 1.315 nan 8.290 nan 0.000 0.538 142 V N 0.391 120.293 119.914 -0.020 0.000 2.530 142 V HA 0.607 4.730 4.120 0.005 0.000 0.282 142 V C 0.570 176.679 176.094 0.025 0.000 1.048 142 V CA -0.346 61.965 62.300 0.019 0.000 0.997 142 V CB 1.648 33.520 31.823 0.083 0.000 0.987 142 V HN 0.222 nan 8.190 nan 0.000 0.477 143 V N 4.181 124.115 119.914 0.033 0.000 2.962 143 V HA 0.825 4.948 4.120 0.005 0.000 0.313 143 V C -0.238 175.882 176.094 0.043 0.000 1.099 143 V CA -0.106 62.210 62.300 0.025 0.000 0.971 143 V CB 2.662 34.487 31.823 0.004 0.000 1.028 143 V HN 0.973 nan 8.190 nan 0.000 0.430 144 S N 1.116 116.836 115.700 0.033 0.000 2.638 144 S HA 0.422 4.895 4.470 0.005 0.000 0.274 144 S C 0.710 175.329 174.600 0.032 0.000 1.157 144 S CA 0.281 58.503 58.200 0.036 0.000 0.826 144 S CB 2.049 65.269 63.200 0.034 0.000 1.139 144 S HN 1.015 nan 8.310 nan 0.000 0.474 145 T N -0.042 114.536 114.554 0.039 0.000 3.067 145 T HA 0.523 4.876 4.350 0.005 0.000 0.261 145 T C 1.361 176.088 174.700 0.044 0.000 1.110 145 T CA 0.753 62.877 62.100 0.040 0.000 1.113 145 T CB -0.959 67.938 68.868 0.049 0.000 0.917 145 T HN 2.049 nan 8.240 nan 0.000 0.499 146 G N 1.109 109.938 108.800 0.048 0.000 2.685 146 G HA2 0.002 3.965 3.960 0.005 0.000 0.387 146 G HA3 0.002 3.965 3.960 0.005 0.000 0.387 146 G C -0.916 174.032 174.900 0.080 0.000 1.324 146 G CA -0.526 44.604 45.100 0.050 0.000 0.878 146 G HN 0.695 nan 8.290 nan 0.000 0.527 147 L N 0.711 121.985 121.223 0.086 0.000 2.325 147 L HA 0.658 5.001 4.340 0.005 0.000 0.284 147 L C 0.539 177.515 176.870 0.177 0.000 1.089 147 L CA -0.368 54.555 54.840 0.139 0.000 0.836 147 L CB 0.038 42.146 42.059 0.082 0.000 1.184 147 L HN 0.438 nan 8.230 nan 0.000 0.444 148 I N 4.757 125.437 120.570 0.184 0.000 2.331 148 I HA 0.249 4.422 4.170 0.005 0.000 0.292 148 I C 0.094 176.264 176.117 0.089 0.000 0.998 148 I CA -0.375 60.992 61.300 0.112 0.000 1.267 148 I CB 1.320 39.351 38.000 0.051 0.000 1.386 148 I HN 0.608 nan 8.210 nan 0.000 0.476 149 Q N 5.846 125.616 119.800 -0.049 0.000 2.360 149 Q HA 0.221 4.564 4.340 0.005 0.000 0.254 149 Q C 0.276 176.074 176.000 -0.337 0.000 0.975 149 Q CA -0.534 55.010 55.803 -0.433 0.000 0.912 149 Q CB 0.846 29.381 28.738 -0.339 0.000 1.212 149 Q HN 0.541 nan 8.270 nan 0.000 0.452 150 N N 3.113 121.578 118.700 -0.391 0.000 2.512 150 N HA -0.007 4.736 4.740 0.005 0.000 0.183 150 N C 0.870 176.269 175.510 -0.184 0.000 1.073 150 N CA 1.036 53.951 53.050 -0.224 0.000 0.911 150 N CB 0.354 38.731 38.487 -0.182 0.000 0.964 150 N HN 0.922 nan 8.380 nan 0.000 0.447 151 G N 1.522 110.175 108.800 -0.246 0.000 2.176 151 G HA2 -0.258 3.704 3.960 0.005 0.000 0.253 151 G HA3 -0.258 3.704 3.960 0.005 0.000 0.253 151 G C 0.064 174.913 174.900 -0.085 0.000 0.979 151 G CA 0.568 45.569 45.100 -0.164 0.000 0.641 151 G HN 0.549 nan 8.290 nan 0.000 0.530 152 D N -2.127 118.233 120.400 -0.066 0.000 2.571 152 D HA 0.320 4.963 4.640 0.005 0.000 0.239 152 D C 0.632 177.068 176.300 0.227 0.000 1.267 152 D CA -0.931 53.117 54.000 0.081 0.000 0.823 152 D CB -0.625 40.193 40.800 0.030 0.000 1.056 152 D HN 0.648 nan 8.370 nan 0.000 0.494 153 W N 0.474 121.696 121.300 -0.130 0.000 3.910 153 W HA -0.202 4.468 4.660 0.017 0.000 0.355 153 W C -0.153 176.379 176.519 0.021 0.000 1.359 153 W CA 0.815 58.106 57.345 -0.090 0.000 0.732 153 W CB -2.515 26.824 29.460 -0.202 0.000 2.472 153 W HN 0.346 nan 8.180 nan 0.000 1.296 154 T N -3.097 111.456 114.554 -0.002 0.000 2.868 154 T HA 0.826 5.179 4.350 0.005 0.000 0.306 154 T C -0.713 173.729 174.700 -0.430 0.000 1.224 154 T CA -0.952 61.137 62.100 -0.017 0.000 1.012 154 T CB 2.303 71.164 68.868 -0.012 0.000 1.221 154 T HN -0.022 nan 8.240 nan 0.000 0.499 155 F N 0.604 120.250 119.950 -0.506 0.000 2.631 155 F HA 0.778 5.310 4.527 0.009 0.000 0.328 155 F C 0.098 175.369 175.800 -0.881 0.000 1.067 155 F CA -0.747 56.827 58.000 -0.710 0.000 0.969 155 F CB 2.374 40.827 39.000 -0.912 0.000 1.332 155 F HN 0.960 nan 8.300 nan 0.000 0.490 156 Q N -0.505 119.170 119.800 -0.209 0.000 2.511 156 Q HA 0.791 5.134 4.340 0.005 0.000 0.289 156 Q C -1.626 174.506 176.000 0.221 0.000 1.021 156 Q CA -0.996 54.832 55.803 0.042 0.000 0.785 156 Q CB 2.752 31.510 28.738 0.034 0.000 1.472 156 Q HN 0.645 nan 8.270 nan 0.000 0.411 157 T N 0.497 115.208 114.554 0.261 0.000 3.128 157 T HA 0.469 4.822 4.350 0.005 0.000 0.363 157 T C -2.223 172.545 174.700 0.112 0.000 1.610 157 T CA -0.511 61.697 62.100 0.180 0.000 1.126 157 T CB 1.234 70.222 68.868 0.200 0.000 1.416 157 T HN 0.475 nan 8.240 nan 0.000 0.480 158 L N 3.947 125.214 121.223 0.073 0.000 2.313 158 L HA 0.732 5.075 4.340 0.005 0.000 0.283 158 L C -0.427 176.463 176.870 0.033 0.000 1.013 158 L CA -0.594 54.271 54.840 0.042 0.000 0.816 158 L CB 1.958 44.045 42.059 0.046 0.000 1.236 158 L HN 0.485 nan 8.230 nan 0.000 0.419 159 V N 4.543 124.470 119.914 0.021 0.000 2.349 159 V HA 0.482 4.605 4.120 0.005 0.000 0.284 159 V C 0.139 176.404 176.094 0.285 0.000 1.014 159 V CA -0.480 61.866 62.300 0.077 0.000 0.826 159 V CB 1.111 32.911 31.823 -0.038 0.000 1.009 159 V HN 0.706 nan 8.190 nan 0.000 0.431 160 M N 5.118 124.849 119.600 0.219 0.000 2.409 160 M HA 0.664 5.147 4.480 0.005 0.000 0.329 160 M C -0.895 175.418 176.300 0.021 0.000 1.180 160 M CA -0.717 54.672 55.300 0.148 0.000 1.053 160 M CB 1.959 34.553 32.600 -0.010 0.000 1.586 160 M HN 0.468 nan 8.290 nan 0.000 0.461 161 L N 1.732 122.732 121.223 -0.372 0.000 2.406 161 L HA 0.414 4.756 4.340 0.005 0.000 0.272 161 L C -1.058 175.519 176.870 -0.488 0.000 0.980 161 L CA -0.089 54.392 54.840 -0.598 0.000 0.831 161 L CB 1.813 43.043 42.059 -1.383 0.000 1.253 161 L HN 0.633 nan 8.230 nan 0.000 0.406 162 E N 3.554 123.579 120.200 -0.292 0.000 2.180 162 E HA 0.448 4.801 4.350 0.005 0.000 0.283 162 E C -0.403 176.041 176.600 -0.261 0.000 1.061 162 E CA -0.120 56.152 56.400 -0.213 0.000 0.861 162 E CB 0.761 30.412 29.700 -0.081 0.000 1.056 162 E HN 0.718 nan 8.360 nan 0.000 0.407 163 T N -2.186 112.179 114.554 -0.317 0.000 2.838 163 T HA 0.605 4.958 4.350 0.005 0.000 0.292 163 T C -0.184 174.348 174.700 -0.279 0.000 1.113 163 T CA -0.888 61.030 62.100 -0.304 0.000 1.008 163 T CB 1.306 69.887 68.868 -0.478 0.000 1.259 163 T HN 0.216 nan 8.240 nan 0.000 0.520 164 V N 1.431 121.242 119.914 -0.172 0.000 2.271 164 V HA 0.528 4.651 4.120 0.005 0.000 0.259 164 V C -2.207 173.900 176.094 0.021 0.000 1.030 164 V CA -2.333 59.882 62.300 -0.142 0.000 0.957 164 V CB 0.289 32.017 31.823 -0.158 0.000 1.186 164 V HN 0.806 nan 8.190 nan 0.000 0.471 165 P HA 0.310 nan 4.420 nan 0.000 0.257 165 P C -0.016 177.383 177.300 0.164 0.000 1.189 165 P CA 0.654 63.911 63.100 0.262 0.000 0.780 165 P CB 0.247 32.168 31.700 0.368 0.000 0.772 166 R N 2.373 122.954 120.500 0.135 0.000 2.457 166 R HA 0.578 4.921 4.340 0.005 0.000 0.284 166 R C 1.050 177.372 176.300 0.035 0.000 1.024 166 R CA -0.025 56.111 56.100 0.061 0.000 1.025 166 R CB -0.718 29.602 30.300 0.034 0.000 1.063 166 R HN 0.661 nan 8.270 nan 0.000 0.493 167 S N 0.067 115.774 115.700 0.011 0.000 2.629 167 S HA 0.438 4.911 4.470 0.005 0.000 0.302 167 S C 1.548 176.125 174.600 -0.038 0.000 1.244 167 S CA 0.907 59.095 58.200 -0.019 0.000 1.098 167 S CB -0.428 62.763 63.200 -0.015 0.000 0.858 167 S HN 2.252 nan 8.310 nan 0.000 0.502 168 G N 2.182 110.940 108.800 -0.070 0.000 2.391 168 G HA2 -0.152 3.811 3.960 0.005 0.000 0.204 168 G HA3 -0.152 3.811 3.960 0.005 0.000 0.204 168 G C 0.088 174.928 174.900 -0.099 0.000 1.012 168 G CA -0.009 45.044 45.100 -0.079 0.000 0.651 168 G HN 0.732 nan 8.290 nan 0.000 0.494 169 E N 0.222 120.363 120.200 -0.097 0.000 2.459 169 E HA 0.367 4.720 4.350 0.005 0.000 0.264 169 E C -0.270 176.211 176.600 -0.198 0.000 1.055 169 E CA 0.503 56.800 56.400 -0.171 0.000 0.957 169 E CB 1.414 30.987 29.700 -0.211 0.000 0.952 169 E HN 0.191 nan 8.360 nan 0.000 0.448 170 V N 3.743 123.508 119.914 -0.248 0.000 2.376 170 V HA 0.173 4.296 4.120 0.005 0.000 0.287 170 V C -1.185 174.841 176.094 -0.113 0.000 1.015 170 V CA -0.677 61.552 62.300 -0.118 0.000 0.834 170 V CB 0.237 32.024 31.823 -0.060 0.000 1.001 170 V HN 0.511 nan 8.190 nan 0.000 0.428 171 Y N 2.370 122.830 120.300 0.267 0.000 2.326 171 Y HA 0.603 5.155 4.550 0.004 0.000 0.337 171 Y C 0.882 177.063 175.900 0.469 0.000 1.023 171 Y CA -0.250 58.078 58.100 0.381 0.000 1.143 171 Y CB 1.876 40.575 38.460 0.398 0.000 1.183 171 Y HN 0.537 nan 8.280 nan 0.000 0.485 172 T N 2.728 117.657 114.554 0.624 0.000 2.863 172 T HA 0.327 4.680 4.350 0.005 0.000 0.285 172 T C -1.207 173.748 174.700 0.425 0.000 1.009 172 T CA -0.602 61.766 62.100 0.446 0.000 0.989 172 T CB 1.201 70.210 68.868 0.235 0.000 1.004 172 T HN 0.728 nan 8.240 nan 0.000 0.455 173 c N 4.032 122.664 118.600 0.054 0.000 2.281 173 c HA 0.585 5.158 4.570 0.005 0.000 0.323 173 c C -0.127 173.883 174.090 -0.133 0.000 1.270 173 c CA -0.421 55.683 56.329 -0.376 0.000 1.559 173 c CB -0.269 41.773 42.510 -0.780 0.000 2.239 173 c HN 0.929 nan 8.230 nan 0.000 0.488 174 Q N 4.513 124.295 119.800 -0.029 0.000 2.307 174 Q HA 0.667 5.010 4.340 0.005 0.000 0.262 174 Q C -1.456 174.507 176.000 -0.061 0.000 0.961 174 Q CA -0.387 55.429 55.803 0.021 0.000 0.882 174 Q CB 1.728 30.588 28.738 0.203 0.000 1.264 174 Q HN 0.714 nan 8.270 nan 0.000 0.446 175 V N 4.063 123.928 119.914 -0.082 0.000 2.409 175 V HA 0.349 4.472 4.120 0.005 0.000 0.291 175 V C -0.711 175.342 176.094 -0.069 0.000 1.020 175 V CA -0.657 61.571 62.300 -0.119 0.000 0.848 175 V CB 1.720 33.439 31.823 -0.174 0.000 0.990 175 V HN 0.798 nan 8.190 nan 0.000 0.430 176 E N 4.151 124.315 120.200 -0.059 0.000 2.129 176 E HA 0.472 4.825 4.350 0.005 0.000 0.268 176 E C -1.002 175.598 176.600 0.000 0.000 0.900 176 E CA -0.411 55.975 56.400 -0.024 0.000 0.755 176 E CB 1.350 31.037 29.700 -0.022 0.000 1.117 176 E HN 0.728 nan 8.360 nan 0.000 0.410 177 H N 4.399 123.405 119.070 -0.107 0.000 2.954 177 H HA 0.159 4.715 4.556 0.000 0.000 0.361 177 H C -2.129 173.169 175.328 -0.049 0.000 1.122 177 H CA -2.073 53.909 56.048 -0.111 0.000 1.217 177 H CB 2.300 31.962 29.762 -0.167 0.000 1.776 177 H HN 0.295 nan 8.280 nan 0.000 0.533 178 P HA -0.205 nan 4.420 nan 0.000 0.218 178 P C 1.197 178.405 177.300 -0.154 0.000 1.146 178 P CA 1.628 64.550 63.100 -0.296 0.000 0.820 178 P CB 0.137 31.640 31.700 -0.327 0.000 0.778 179 S N -1.227 114.419 115.700 -0.089 0.000 2.474 179 S HA 0.014 4.487 4.470 0.005 0.000 0.235 179 S C 0.929 175.593 174.600 0.107 0.000 0.997 179 S CA 0.296 58.575 58.200 0.132 0.000 0.949 179 S CB -0.978 62.438 63.200 0.359 0.000 0.766 179 S HN 0.045 nan 8.310 nan 0.000 0.517 180 V N 1.797 121.763 119.914 0.087 0.000 2.531 180 V HA 0.434 4.557 4.120 0.005 0.000 0.301 180 V C 1.402 177.509 176.094 0.022 0.000 1.034 180 V CA -0.486 61.847 62.300 0.055 0.000 0.865 180 V CB 0.949 32.808 31.823 0.061 0.000 0.995 180 V HN 0.397 nan 8.190 nan 0.000 0.424 181 T N 1.195 115.758 114.554 0.014 0.000 2.595 181 T HA -0.106 4.247 4.350 0.005 0.000 0.264 181 T C 0.980 175.680 174.700 0.000 0.000 1.058 181 T CA 1.518 63.620 62.100 0.003 0.000 1.166 181 T CB -0.349 68.521 68.868 0.004 0.000 0.863 181 T HN 1.005 nan 8.240 nan 0.000 0.415 182 S N 2.460 118.161 115.700 0.002 0.000 2.525 182 S HA 0.578 5.051 4.470 0.005 0.000 0.278 182 S C -2.866 171.733 174.600 -0.003 0.000 1.234 182 S CA -1.679 56.519 58.200 -0.003 0.000 1.058 182 S CB 0.880 64.076 63.200 -0.006 0.000 0.983 182 S HN 0.179 nan 8.310 nan 0.000 0.495 183 P HA 0.085 nan 4.420 nan 0.000 0.266 183 P C -0.900 176.391 177.300 -0.015 0.000 1.186 183 P CA 0.072 63.165 63.100 -0.010 0.000 0.767 183 P CB 0.265 31.959 31.700 -0.011 0.000 0.820 184 L N 2.426 123.637 121.223 -0.020 0.000 2.307 184 L HA 0.527 4.870 4.340 0.005 0.000 0.282 184 L C 0.630 177.480 176.870 -0.032 0.000 1.051 184 L CA -0.144 54.682 54.840 -0.023 0.000 0.804 184 L CB 1.205 43.246 42.059 -0.029 0.000 1.197 184 L HN 0.448 nan 8.230 nan 0.000 0.431 185 T N 0.457 114.997 114.554 -0.022 0.000 2.912 185 T HA 0.639 4.992 4.350 0.005 0.000 0.299 185 T C -0.949 173.754 174.700 0.005 0.000 1.052 185 T CA -0.796 61.292 62.100 -0.018 0.000 0.996 185 T CB 2.033 70.886 68.868 -0.025 0.000 1.070 185 T HN 0.343 nan 8.240 nan 0.000 0.465 186 V N 1.781 121.707 119.914 0.021 0.000 2.638 186 V HA 0.672 4.795 4.120 0.005 0.000 0.306 186 V C -1.099 175.075 176.094 0.132 0.000 1.052 186 V CA -0.556 61.784 62.300 0.066 0.000 0.885 186 V CB 1.827 33.686 31.823 0.060 0.000 0.999 186 V HN 1.084 nan 8.190 nan 0.000 0.424 187 E N 4.406 124.707 120.200 0.168 0.000 2.264 187 E HA 0.493 4.846 4.350 0.005 0.000 0.260 187 E C -1.858 174.957 176.600 0.359 0.000 0.961 187 E CA -0.672 55.878 56.400 0.250 0.000 0.834 187 E CB 2.702 32.498 29.700 0.160 0.000 1.230 187 E HN 0.707 nan 8.360 nan 0.000 0.412 188 W N 1.250 122.674 121.300 0.207 0.000 2.900 188 W HA 0.346 5.010 4.660 0.007 0.000 0.336 188 W C -1.201 175.428 176.519 0.183 0.000 1.064 188 W CA -0.564 56.899 57.345 0.197 0.000 1.237 188 W CB 1.212 30.814 29.460 0.236 0.000 1.391 188 W HN 0.339 nan 8.180 nan 0.000 0.468 189 R N 4.462 124.593 120.500 -0.616 0.000 2.255 189 R HA 0.732 5.075 4.340 0.005 0.000 0.326 189 R C 0.244 175.881 176.300 -1.105 0.000 0.986 189 R CA -0.603 55.139 56.100 -0.597 0.000 0.847 189 R CB 1.448 31.552 30.300 -0.326 0.000 1.111 189 R HN 0.479 nan 8.270 nan 0.000 0.452 190 A N 0.000 122.315 122.820 -0.842 0.000 2.254 190 A HA 0.000 4.323 4.320 0.005 0.000 0.244 190 A CA 0.000 51.608 52.037 -0.714 0.000 0.836 190 A CB 0.000 18.887 19.000 -0.189 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486