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 1ece_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGGGYWHTSG REILDANNVP VRIAGINWFG FETcNYVVHG LWSRDYRSML DATA SEQUENCE DQIKSLGYNT IRLPYSDDIL KPGTMPNSIN FYQMNQDLQG LTSLQVMDKI DATA SEQUENCE VAYAGQIGLR IILDRHRPDc SGQSALWYTS SVSEATWISD LQALAQRYKG DATA SEQUENCE NPTVVGFDLH NEPHDPACWG CGDPSIDWRL AAERAGNAVL SVNPNLLIFV DATA SEQUENCE EGVQSYNGDS YWWGGNLQGA GQYPVVLNVP NRLVYSAHDY ATSVYPQTWF DATA SEQUENCE SDPTFPNNMP GIWNKNWGYL FNQNIAPVWL GEFGTTLQST TDQTWLKTLV DATA SEQUENCE QYLRPTAQYG ADSFQWTFWS WNPDSGDTGG ILKDDWQTVD TVKDGYLAPI DATA SEQUENCE KSSIFDPV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.704 177.584 0.200 0.000 1.274 1 A CA 0.000 52.098 52.037 0.102 0.000 0.836 1 A CB 0.000 19.028 19.000 0.047 0.000 0.831 2 G N -1.506 107.321 108.800 0.046 0.000 2.144 2 G HA2 0.277 4.237 3.960 -0.000 0.000 0.218 2 G HA3 0.277 4.237 3.960 -0.000 0.000 0.218 2 G C 1.114 176.149 174.900 0.226 0.000 0.988 2 G CA 0.605 45.700 45.100 -0.007 0.000 0.659 2 G HN 2.237 nan 8.290 nan 0.000 0.522 3 G N -0.131 108.752 108.800 0.139 0.000 2.442 3 G HA2 0.708 4.668 3.960 -0.000 0.000 0.249 3 G HA3 0.708 4.668 3.960 -0.000 0.000 0.249 3 G C 1.105 176.090 174.900 0.143 0.000 1.263 3 G CA 1.236 46.403 45.100 0.112 0.000 0.846 3 G HN 1.925 nan 8.290 nan 0.000 0.555 4 G N 0.346 109.164 108.800 0.030 0.000 2.877 4 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.279 4 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.279 4 G C -0.222 174.660 174.900 -0.030 0.000 1.431 4 G CA -0.341 44.745 45.100 -0.022 0.000 0.883 4 G HN 0.781 nan 8.290 nan 0.000 0.547 5 Y N -0.567 119.743 120.300 0.015 0.000 2.457 5 Y HA 0.453 5.003 4.550 -0.000 0.000 0.341 5 Y C 1.076 177.107 175.900 0.218 0.000 1.240 5 Y CA 0.370 58.435 58.100 -0.057 0.000 1.437 5 Y CB 0.485 38.926 38.460 -0.032 0.000 1.328 5 Y HN 0.573 nan 8.280 nan 0.000 0.588 6 W N 2.707 124.104 121.300 0.162 0.000 2.485 6 W HA 0.376 5.036 4.660 -0.000 0.000 0.364 6 W C -0.048 176.535 176.519 0.106 0.000 1.171 6 W CA -0.868 56.511 57.345 0.057 0.000 1.304 6 W CB 0.251 29.669 29.460 -0.071 0.000 1.335 6 W HN 0.548 nan 8.180 nan 0.000 0.643 7 H N -1.848 117.347 119.070 0.208 0.000 3.016 7 H HA 0.471 5.027 4.556 -0.000 0.000 0.362 7 H C -0.680 174.669 175.328 0.035 0.000 1.233 7 H CA -0.742 55.354 56.048 0.081 0.000 1.124 7 H CB 1.219 31.010 29.762 0.049 0.000 1.850 7 H HN 0.250 nan 8.280 nan 0.000 0.549 8 T N -1.008 113.579 114.554 0.056 0.000 2.902 8 T HA 0.497 4.847 4.350 -0.000 0.000 0.280 8 T C -0.067 174.653 174.700 0.033 0.000 0.992 8 T CA -0.860 61.227 62.100 -0.021 0.000 1.015 8 T CB 1.440 70.302 68.868 -0.010 0.000 1.044 8 T HN 0.568 nan 8.240 nan 0.000 0.520 9 S N 0.770 116.461 115.700 -0.016 0.000 2.609 9 S HA 0.577 5.047 4.470 -0.000 0.000 0.250 9 S C 0.614 175.198 174.600 -0.027 0.000 1.112 9 S CA 0.367 58.572 58.200 0.008 0.000 1.102 9 S CB -0.221 62.981 63.200 0.003 0.000 1.124 9 S HN 1.899 nan 8.310 nan 0.000 0.460 10 G N 5.459 114.245 108.800 -0.023 0.000 2.565 10 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.295 10 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.295 10 G C 0.445 175.304 174.900 -0.068 0.000 1.165 10 G CA 0.520 45.588 45.100 -0.054 0.000 0.977 10 G HN 1.142 nan 8.290 nan 0.000 0.546 11 R N 1.276 121.692 120.500 -0.139 0.000 2.388 11 R HA 0.453 4.793 4.340 -0.000 0.000 0.247 11 R C 0.363 176.641 176.300 -0.037 0.000 0.931 11 R CA 0.534 56.541 56.100 -0.154 0.000 1.082 11 R CB 0.194 30.179 30.300 -0.525 0.000 1.135 11 R HN 0.590 nan 8.270 nan 0.000 0.525 12 E N 0.959 121.136 120.200 -0.038 0.000 2.281 12 E HA 0.476 4.825 4.350 -0.000 0.000 0.262 12 E C -0.714 175.850 176.600 -0.060 0.000 0.933 12 E CA -1.022 55.367 56.400 -0.019 0.000 0.809 12 E CB 2.365 32.037 29.700 -0.048 0.000 1.242 12 E HN 0.054 nan 8.360 nan 0.000 0.418 13 I N 2.031 122.543 120.570 -0.096 0.000 2.493 13 I HA 0.418 4.588 4.170 -0.000 0.000 0.298 13 I C -0.602 175.320 176.117 -0.325 0.000 0.998 13 I CA -0.704 60.490 61.300 -0.176 0.000 1.137 13 I CB 1.027 38.954 38.000 -0.121 0.000 1.310 13 I HN 0.206 nan 8.210 nan 0.000 0.445 14 L N 3.536 124.474 121.223 -0.475 0.000 2.371 14 L HA 0.485 4.825 4.340 -0.000 0.000 0.262 14 L C -0.781 175.758 176.870 -0.552 0.000 1.006 14 L CA -1.054 53.477 54.840 -0.515 0.000 0.818 14 L CB 1.969 43.735 42.059 -0.489 0.000 1.354 14 L HN 0.572 nan 8.230 nan 0.000 0.415 15 D N 1.102 121.241 120.400 -0.435 0.000 2.440 15 D HA 0.225 4.864 4.640 -0.000 0.000 0.269 15 D C 0.980 177.331 176.300 0.085 0.000 1.249 15 D CA -0.126 53.731 54.000 -0.238 0.000 1.055 15 D CB 0.742 41.408 40.800 -0.224 0.000 1.104 15 D HN 0.544 nan 8.370 nan 0.000 0.561 16 A N -0.633 122.302 122.820 0.192 0.000 2.121 16 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 16 A C 1.336 179.001 177.584 0.134 0.000 1.154 16 A CA 0.805 52.963 52.037 0.201 0.000 0.679 16 A CB -0.669 18.430 19.000 0.165 0.000 0.795 16 A HN 0.537 nan 8.150 nan 0.000 0.458 17 N N 0.373 119.124 118.700 0.084 0.000 2.268 17 N HA 0.008 4.748 4.740 -0.000 0.000 0.204 17 N C -0.349 175.189 175.510 0.047 0.000 1.124 17 N CA 0.115 53.197 53.050 0.055 0.000 0.838 17 N CB 0.090 38.596 38.487 0.031 0.000 0.994 17 N HN 0.397 nan 8.380 nan 0.000 0.489 18 N N -0.230 118.514 118.700 0.073 0.000 2.800 18 N HA -0.138 4.602 4.740 -0.000 0.000 0.250 18 N C -0.641 174.848 175.510 -0.033 0.000 1.078 18 N CA 0.397 53.475 53.050 0.046 0.000 0.804 18 N CB -1.442 37.090 38.487 0.074 0.000 1.135 18 N HN 0.030 nan 8.380 nan 0.000 0.565 19 V N 1.306 121.182 119.914 -0.064 0.000 2.498 19 V HA 0.288 4.408 4.120 -0.000 0.000 0.279 19 V C -1.832 174.172 176.094 -0.149 0.000 1.048 19 V CA -1.119 61.132 62.300 -0.080 0.000 0.967 19 V CB 1.345 33.131 31.823 -0.062 0.000 0.988 19 V HN -0.104 nan 8.190 nan 0.000 0.473 20 P HA 0.228 nan 4.420 nan 0.000 0.271 20 P C -0.793 176.410 177.300 -0.162 0.000 1.216 20 P CA 0.138 63.150 63.100 -0.146 0.000 0.771 20 P CB 0.752 32.407 31.700 -0.074 0.000 0.864 21 V N 1.446 121.206 119.914 -0.257 0.000 2.823 21 V HA 0.672 4.792 4.120 -0.000 0.000 0.312 21 V C -0.611 175.403 176.094 -0.133 0.000 1.072 21 V CA -1.074 61.094 62.300 -0.220 0.000 0.937 21 V CB 2.471 33.901 31.823 -0.655 0.000 1.013 21 V HN 0.370 nan 8.190 nan 0.000 0.430 22 R N 3.480 124.004 120.500 0.040 0.000 2.393 22 R HA 0.632 4.972 4.340 -0.000 0.000 0.315 22 R C -1.066 175.310 176.300 0.126 0.000 0.952 22 R CA -0.842 55.298 56.100 0.066 0.000 0.842 22 R CB 1.616 31.968 30.300 0.086 0.000 1.163 22 R HN 0.920 nan 8.270 nan 0.000 0.450 23 I N 3.852 124.481 120.570 0.098 0.000 2.421 23 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 23 I C 0.065 176.075 176.117 -0.179 0.000 1.089 23 I CA 0.312 61.657 61.300 0.075 0.000 1.354 23 I CB 1.262 39.248 38.000 -0.022 0.000 1.413 23 I HN 0.656 nan 8.210 nan 0.000 0.513 24 A N 5.775 128.390 122.820 -0.342 0.000 2.943 24 A HA 0.722 5.042 4.320 -0.000 0.000 0.327 24 A C 0.024 177.141 177.584 -0.778 0.000 1.141 24 A CA -0.258 51.192 52.037 -0.978 0.000 0.773 24 A CB 0.475 19.200 19.000 -0.458 0.000 1.143 24 A HN 0.787 nan 8.150 nan 0.000 0.463 25 G N 0.127 108.526 108.800 -0.668 0.000 3.214 25 G HA2 0.732 4.692 3.960 -0.000 0.000 0.188 25 G HA3 0.732 4.692 3.960 -0.000 0.000 0.188 25 G C -0.940 173.990 174.900 0.051 0.000 1.126 25 G CA -0.431 44.595 45.100 -0.123 0.000 0.796 25 G HN 0.837 nan 8.290 nan 0.000 0.631 26 I N -0.578 120.006 120.570 0.023 0.000 3.006 26 I HA 0.377 4.547 4.170 -0.000 0.000 0.306 26 I C -1.426 174.735 176.117 0.074 0.000 1.250 26 I CA -1.096 60.210 61.300 0.009 0.000 0.996 26 I CB 2.477 40.255 38.000 -0.371 0.000 1.261 26 I HN 0.309 nan 8.210 nan 0.000 0.442 27 N N 4.264 123.018 118.700 0.090 0.000 2.422 27 N HA 0.200 4.940 4.740 -0.000 0.000 0.266 27 N C -1.860 173.696 175.510 0.076 0.000 1.007 27 N CA -0.226 52.874 53.050 0.083 0.000 0.941 27 N CB 1.518 40.003 38.487 -0.003 0.000 1.115 27 N HN 0.395 nan 8.380 nan 0.000 0.492 28 W N 6.812 128.069 121.300 -0.071 0.000 2.391 28 W HA 0.324 4.984 4.660 -0.000 0.000 0.312 28 W C -1.300 175.202 176.519 -0.028 0.000 1.003 28 W CA -1.690 55.609 57.345 -0.077 0.000 1.375 28 W CB -0.150 29.268 29.460 -0.069 0.000 1.253 28 W HN 0.320 nan 8.180 nan 0.000 0.416 29 F N 3.200 123.129 119.950 -0.035 0.000 2.403 29 F HA 0.915 5.442 4.527 -0.000 0.000 0.326 29 F C 0.782 176.389 175.800 -0.322 0.000 1.081 29 F CA -0.501 57.388 58.000 -0.183 0.000 1.041 29 F CB 1.667 40.538 39.000 -0.214 0.000 1.234 29 F HN 0.528 nan 8.300 nan 0.000 0.503 30 G N 1.159 109.940 108.800 -0.032 0.000 3.685 30 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 30 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 30 G C 0.614 175.441 174.900 -0.121 0.000 0.987 30 G CA -0.199 44.716 45.100 -0.308 0.000 0.884 30 G HN 0.572 nan 8.290 nan 0.000 0.406 31 F N 2.696 122.627 119.950 -0.032 0.000 2.373 31 F HA 0.050 4.576 4.527 -0.000 0.000 0.300 31 F C 2.643 178.532 175.800 0.149 0.000 1.080 31 F CA 1.810 59.858 58.000 0.079 0.000 1.417 31 F CB 0.392 39.461 39.000 0.115 0.000 1.070 31 F HN 0.372 nan 8.300 nan 0.000 0.546 32 E N 0.496 120.857 120.200 0.268 0.000 2.447 32 E HA -0.011 4.339 4.350 -0.000 0.000 0.195 32 E C 0.739 177.410 176.600 0.119 0.000 1.028 32 E CA 0.632 57.159 56.400 0.212 0.000 0.876 32 E CB -0.779 29.035 29.700 0.190 0.000 0.885 32 E HN 0.325 nan 8.360 nan 0.000 0.500 33 T N -1.836 112.752 114.554 0.056 0.000 2.862 33 T HA 0.223 4.573 4.350 -0.000 0.000 0.276 33 T C 1.061 175.634 174.700 -0.211 0.000 0.974 33 T CA -0.380 61.727 62.100 0.011 0.000 0.966 33 T CB 1.123 70.063 68.868 0.120 0.000 1.072 33 T HN 0.122 nan 8.240 nan 0.000 0.538 34 c N 1.495 119.947 118.600 -0.247 0.000 2.526 34 c HA 0.160 4.730 4.570 -0.000 0.000 0.286 34 c C 1.950 175.597 174.090 -0.739 0.000 1.416 34 c CA -0.273 55.692 56.329 -0.606 0.000 1.671 34 c CB -2.776 39.611 42.510 -0.205 0.000 1.650 34 c HN 0.868 nan 8.230 nan 0.000 0.590 35 N N -0.758 117.703 118.700 -0.398 0.000 2.356 35 N HA 0.064 4.803 4.740 -0.000 0.000 0.178 35 N C 0.039 175.530 175.510 -0.032 0.000 1.075 35 N CA -0.033 52.952 53.050 -0.108 0.000 0.889 35 N CB -0.030 38.523 38.487 0.109 0.000 0.999 35 N HN 0.461 nan 8.380 nan 0.000 0.464 36 Y N -1.002 119.348 120.300 0.083 0.000 4.177 36 Y HA -0.208 4.342 4.550 -0.000 0.000 0.227 36 Y C -0.510 175.301 175.900 -0.147 0.000 1.154 36 Y CA -0.013 58.125 58.100 0.063 0.000 1.887 36 Y CB -2.067 36.456 38.460 0.104 0.000 1.594 36 Y HN -0.019 nan 8.280 nan 0.000 0.668 37 V N -0.896 118.825 119.914 -0.322 0.000 3.098 37 V HA 0.620 4.739 4.120 -0.000 0.000 0.294 37 V C -0.204 175.408 176.094 -0.805 0.000 1.351 37 V CA -1.041 60.729 62.300 -0.883 0.000 0.999 37 V CB 2.125 33.696 31.823 -0.420 0.000 1.104 37 V HN 0.495 nan 8.190 nan 0.000 0.438 38 V N 2.969 122.182 119.914 -1.169 0.000 2.814 38 V HA 0.264 4.384 4.120 -0.000 0.000 0.307 38 V C 0.568 176.382 176.094 -0.467 0.000 1.089 38 V CA 0.188 61.959 62.300 -0.881 0.000 1.212 38 V CB -0.353 30.536 31.823 -1.557 0.000 0.912 38 V HN 0.929 nan 8.190 nan 0.000 0.497 39 H N 2.557 121.364 119.070 -0.438 0.000 2.603 39 H HA 0.518 5.074 4.556 -0.000 0.000 0.370 39 H C 1.441 176.191 175.328 -0.964 0.000 1.225 39 H CA -0.090 55.594 56.048 -0.607 0.000 1.410 39 H CB 1.197 30.790 29.762 -0.281 0.000 1.495 39 H HN 1.202 nan 8.280 nan 0.000 0.602 40 G N 0.697 108.136 108.800 -2.268 0.000 2.234 40 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.235 40 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.235 40 G C 0.909 174.943 174.900 -1.443 0.000 0.997 40 G CA 0.178 43.706 45.100 -2.620 0.000 0.623 40 G HN 0.523 nan 8.290 nan 0.000 0.514 41 L N 0.284 120.975 121.223 -0.886 0.000 2.675 41 L HA 0.126 4.466 4.340 -0.000 0.000 0.238 41 L C 2.366 179.032 176.870 -0.340 0.000 1.155 41 L CA 1.257 55.844 54.840 -0.421 0.000 0.881 41 L CB -0.620 41.287 42.059 -0.253 0.000 1.008 41 L HN 0.695 nan 8.230 nan 0.000 0.443 42 W N -2.910 118.192 121.300 -0.331 0.000 3.003 42 W HA 0.180 4.840 4.660 -0.000 0.000 0.257 42 W C 1.570 177.950 176.519 -0.231 0.000 1.308 42 W CA -0.000 57.173 57.345 -0.287 0.000 1.529 42 W CB -0.631 28.647 29.460 -0.304 0.000 1.115 42 W HN -0.121 nan 8.180 nan 0.000 0.659 43 S N -0.521 115.080 115.700 -0.166 0.000 2.628 43 S HA 0.286 4.756 4.470 -0.000 0.000 0.246 43 S C 0.486 175.050 174.600 -0.059 0.000 1.062 43 S CA -0.355 57.818 58.200 -0.045 0.000 1.028 43 S CB 0.505 63.711 63.200 0.011 0.000 0.985 43 S HN -0.053 nan 8.310 nan 0.000 0.551 44 R N 1.475 121.897 120.500 -0.129 0.000 2.837 44 R HA 0.446 4.785 4.340 -0.000 0.000 0.271 44 R C -1.490 174.799 176.300 -0.019 0.000 0.993 44 R CA -0.692 55.382 56.100 -0.044 0.000 0.931 44 R CB 1.007 31.296 30.300 -0.018 0.000 1.206 44 R HN 0.150 nan 8.270 nan 0.000 0.474 45 D N 0.172 120.575 120.400 0.005 0.000 2.302 45 D HA 0.044 4.683 4.640 -0.000 0.000 0.248 45 D C 1.264 177.595 176.300 0.050 0.000 1.094 45 D CA -0.274 53.736 54.000 0.015 0.000 0.897 45 D CB 0.658 41.423 40.800 -0.058 0.000 1.200 45 D HN 0.495 nan 8.370 nan 0.000 0.429 46 Y N 2.737 123.044 120.300 0.010 0.000 2.207 46 Y HA -0.125 4.425 4.550 -0.000 0.000 0.287 46 Y C 1.906 177.815 175.900 0.015 0.000 1.156 46 Y CA 1.018 59.178 58.100 0.101 0.000 1.182 46 Y CB -0.437 38.088 38.460 0.109 0.000 0.979 46 Y HN 0.313 nan 8.280 nan 0.000 0.521 47 R N 0.309 120.328 120.500 -0.802 0.000 2.081 47 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 47 R C 2.745 178.855 176.300 -0.315 0.000 1.131 47 R CA 1.371 56.947 56.100 -0.874 0.000 0.960 47 R CB -0.596 28.934 30.300 -1.284 0.000 0.856 47 R HN 0.454 nan 8.270 nan 0.000 0.436 48 S N 0.135 115.707 115.700 -0.214 0.000 2.382 48 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 48 S C 1.943 176.527 174.600 -0.027 0.000 1.027 48 S CA 1.056 59.210 58.200 -0.078 0.000 0.991 48 S CB 0.026 63.195 63.200 -0.051 0.000 0.823 48 S HN 0.168 nan 8.310 nan 0.000 0.469 49 M N 0.723 120.303 119.600 -0.033 0.000 2.077 49 M HA -0.013 4.467 4.480 -0.000 0.000 0.261 49 M C 2.213 178.385 176.300 -0.214 0.000 1.070 49 M CA 1.280 56.526 55.300 -0.089 0.000 1.125 49 M CB -1.285 31.200 32.600 -0.190 0.000 1.339 49 M HN 0.371 nan 8.290 nan 0.000 0.409 50 L N -0.050 121.119 121.223 -0.090 0.000 2.079 50 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 50 L C 2.115 178.973 176.870 -0.019 0.000 1.081 50 L CA 1.128 55.956 54.840 -0.020 0.000 0.752 50 L CB -0.885 41.336 42.059 0.270 0.000 0.896 50 L HN 0.303 nan 8.230 nan 0.000 0.433 51 D N -0.435 119.996 120.400 0.053 0.000 2.117 51 D HA -0.237 4.403 4.640 -0.000 0.000 0.197 51 D C 2.136 178.434 176.300 -0.005 0.000 0.987 51 D CA 1.164 55.190 54.000 0.044 0.000 0.829 51 D CB -0.089 40.752 40.800 0.068 0.000 0.961 51 D HN 0.396 nan 8.370 nan 0.000 0.460 52 Q N 0.151 119.947 119.800 -0.007 0.000 2.167 52 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 52 Q C 2.288 178.283 176.000 -0.010 0.000 0.970 52 Q CA 0.630 56.465 55.803 0.053 0.000 0.855 52 Q CB 0.039 28.885 28.738 0.180 0.000 0.911 52 Q HN 0.289 nan 8.270 nan 0.000 0.438 53 I N 0.595 120.995 120.570 -0.283 0.000 2.202 53 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 53 I C 2.548 178.616 176.117 -0.082 0.000 1.091 53 I CA 1.286 62.327 61.300 -0.433 0.000 1.368 53 I CB -0.305 37.249 38.000 -0.743 0.000 1.058 53 I HN 0.212 nan 8.210 nan 0.000 0.410 54 K N 1.264 121.612 120.400 -0.087 0.000 2.032 54 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 54 K C 2.239 178.817 176.600 -0.037 0.000 1.048 54 K CA 2.212 58.468 56.287 -0.052 0.000 0.927 54 K CB -0.147 32.322 32.500 -0.051 0.000 0.712 54 K HN 0.365 nan 8.250 nan 0.000 0.441 55 S N 0.590 116.281 115.700 -0.014 0.000 2.447 55 S HA -0.097 4.373 4.470 -0.000 0.000 0.233 55 S C 1.897 176.496 174.600 -0.003 0.000 1.006 55 S CA 0.827 59.023 58.200 -0.007 0.000 0.957 55 S CB -0.331 62.876 63.200 0.012 0.000 0.773 55 S HN 0.348 nan 8.310 nan 0.000 0.507 56 L N 0.830 122.074 121.223 0.035 0.000 2.492 56 L HA 0.258 4.598 4.340 -0.000 0.000 0.223 56 L C 1.842 178.610 176.870 -0.169 0.000 1.132 56 L CA 0.580 55.438 54.840 0.030 0.000 0.850 56 L CB -0.338 41.874 42.059 0.255 0.000 0.966 56 L HN 0.640 nan 8.230 nan 0.000 0.454 57 G N -1.690 107.004 108.800 -0.177 0.000 2.138 57 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.193 57 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.193 57 G C -0.226 174.456 174.900 -0.363 0.000 0.998 57 G CA -0.673 44.267 45.100 -0.267 0.000 0.668 57 G HN 0.153 nan 8.290 nan 0.000 0.516 58 Y N 1.071 121.318 120.300 -0.088 0.000 2.308 58 Y HA 0.458 5.008 4.550 -0.000 0.000 0.329 58 Y C 1.366 177.162 175.900 -0.174 0.000 1.111 58 Y CA -0.273 57.750 58.100 -0.129 0.000 1.179 58 Y CB 1.232 39.620 38.460 -0.120 0.000 1.201 58 Y HN 0.218 nan 8.280 nan 0.000 0.483 59 N N -1.128 117.528 118.700 -0.073 0.000 2.227 59 N HA 0.084 4.824 4.740 -0.000 0.000 0.196 59 N C -0.460 175.093 175.510 0.072 0.000 1.142 59 N CA 0.084 53.052 53.050 -0.137 0.000 0.887 59 N CB 0.507 38.675 38.487 -0.533 0.000 1.022 59 N HN 0.430 nan 8.380 nan 0.000 0.500 60 T N 0.849 115.447 114.554 0.073 0.000 2.909 60 T HA 0.553 4.902 4.350 -0.000 0.000 0.299 60 T C -0.645 174.082 174.700 0.045 0.000 1.073 60 T CA -0.553 61.606 62.100 0.098 0.000 0.999 60 T CB 2.071 71.006 68.868 0.111 0.000 1.098 60 T HN -0.010 nan 8.240 nan 0.000 0.477 61 I N 2.063 122.655 120.570 0.037 0.000 2.389 61 I HA 0.456 4.626 4.170 -0.000 0.000 0.288 61 I C 0.217 176.383 176.117 0.082 0.000 0.999 61 I CA -0.847 60.489 61.300 0.059 0.000 1.129 61 I CB 1.807 39.852 38.000 0.075 0.000 1.288 61 I HN 0.328 nan 8.210 nan 0.000 0.444 62 R N 5.971 126.568 120.500 0.162 0.000 2.221 62 R HA 0.449 4.789 4.340 -0.000 0.000 0.327 62 R C -1.405 175.014 176.300 0.198 0.000 1.033 62 R CA -0.637 55.596 56.100 0.222 0.000 0.887 62 R CB 0.855 31.381 30.300 0.377 0.000 1.057 62 R HN 0.468 nan 8.270 nan 0.000 0.455 63 L N 8.208 129.525 121.223 0.158 0.000 2.301 63 L HA 0.456 4.796 4.340 -0.000 0.000 0.278 63 L C -2.375 174.635 176.870 0.234 0.000 1.022 63 L CA -2.183 52.747 54.840 0.150 0.000 0.854 63 L CB 1.669 43.748 42.059 0.034 0.000 1.226 63 L HN 0.581 nan 8.230 nan 0.000 0.429 64 P HA 0.273 nan 4.420 nan 0.000 0.275 64 P C -1.742 175.757 177.300 0.332 0.000 1.227 64 P CA 0.129 63.367 63.100 0.231 0.000 0.781 64 P CB 0.625 32.278 31.700 -0.079 0.000 0.906 65 Y N -0.481 119.972 120.300 0.255 0.000 2.655 65 Y HA 0.785 5.335 4.550 -0.000 0.000 0.336 65 Y C -0.929 175.151 175.900 0.299 0.000 1.154 65 Y CA -1.302 56.959 58.100 0.269 0.000 1.055 65 Y CB 0.957 39.520 38.460 0.172 0.000 1.295 65 Y HN 0.404 nan 8.280 nan 0.000 0.465 66 S N -0.481 115.419 115.700 0.333 0.000 2.568 66 S HA 0.346 4.816 4.470 -0.000 0.000 0.293 66 S C -0.639 174.204 174.600 0.406 0.000 1.089 66 S CA -0.463 57.872 58.200 0.224 0.000 0.945 66 S CB 1.667 65.005 63.200 0.230 0.000 1.077 66 S HN 0.749 nan 8.310 nan 0.000 0.485 67 D N 1.183 121.785 120.400 0.336 0.000 2.354 67 D HA -0.048 4.592 4.640 -0.000 0.000 0.216 67 D C 0.716 177.201 176.300 0.309 0.000 0.970 67 D CA 0.974 55.198 54.000 0.372 0.000 0.905 67 D CB -0.037 40.950 40.800 0.311 0.000 0.903 67 D HN 0.544 nan 8.370 nan 0.000 0.508 68 D N 0.342 120.927 120.400 0.308 0.000 2.182 68 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 68 D C 2.122 178.574 176.300 0.254 0.000 0.986 68 D CA 0.595 54.769 54.000 0.289 0.000 0.847 68 D CB -0.252 40.797 40.800 0.414 0.000 0.942 68 D HN 0.487 nan 8.370 nan 0.000 0.467 69 I N -2.195 118.570 120.570 0.326 0.000 3.001 69 I HA -0.090 4.080 4.170 -0.000 0.000 0.268 69 I C 1.302 177.519 176.117 0.166 0.000 1.267 69 I CA 0.732 62.191 61.300 0.264 0.000 1.472 69 I CB -0.110 38.106 38.000 0.359 0.000 1.089 69 I HN -0.173 nan 8.210 nan 0.000 0.468 70 L N 1.028 122.354 121.223 0.173 0.000 2.592 70 L HA 0.236 4.576 4.340 -0.000 0.000 0.227 70 L C 0.786 177.708 176.870 0.088 0.000 1.127 70 L CA 0.596 55.505 54.840 0.116 0.000 0.884 70 L CB -0.437 41.702 42.059 0.133 0.000 1.065 70 L HN 0.083 nan 8.230 nan 0.000 0.457 71 K N 1.062 121.515 120.400 0.087 0.000 2.322 71 K HA 0.196 4.516 4.320 -0.000 0.000 0.283 71 K C -2.183 174.431 176.600 0.024 0.000 1.042 71 K CA -1.849 54.471 56.287 0.054 0.000 0.958 71 K CB 0.384 32.913 32.500 0.049 0.000 0.984 71 K HN -0.194 nan 8.250 nan 0.000 0.473 72 P HA -0.118 nan 4.420 nan 0.000 0.257 72 P C 0.275 177.570 177.300 -0.008 0.000 1.162 72 P CA 0.925 64.029 63.100 0.007 0.000 0.762 72 P CB 0.288 31.993 31.700 0.008 0.000 0.753 73 G N 2.063 110.857 108.800 -0.009 0.000 2.246 73 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.273 73 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.273 73 G C 0.203 175.073 174.900 -0.049 0.000 1.055 73 G CA -0.085 45.004 45.100 -0.019 0.000 0.851 73 G HN 0.543 nan 8.290 nan 0.000 0.500 74 T N 0.366 114.881 114.554 -0.066 0.000 2.832 74 T HA 0.587 4.937 4.350 -0.000 0.000 0.296 74 T C 0.454 175.089 174.700 -0.108 0.000 0.968 74 T CA 0.362 62.358 62.100 -0.173 0.000 1.107 74 T CB 1.387 70.133 68.868 -0.203 0.000 0.916 74 T HN 0.371 nan 8.240 nan 0.000 0.517 75 M N 3.669 123.187 119.600 -0.136 0.000 2.530 75 M HA 0.427 4.906 4.480 -0.000 0.000 0.307 75 M C -2.450 173.902 176.300 0.086 0.000 1.161 75 M CA -2.414 52.887 55.300 0.001 0.000 0.903 75 M CB 2.458 35.071 32.600 0.021 0.000 1.711 75 M HN 0.293 nan 8.290 nan 0.000 0.451 76 P HA 0.156 nan 4.420 nan 0.000 0.269 76 P C -1.096 176.314 177.300 0.183 0.000 1.215 76 P CA 0.166 63.373 63.100 0.178 0.000 0.780 76 P CB 0.369 32.129 31.700 0.099 0.000 0.898 77 N N -1.968 116.840 118.700 0.180 0.000 2.167 77 N HA 0.050 4.790 4.740 -0.000 0.000 0.234 77 N C -0.457 175.102 175.510 0.082 0.000 1.312 77 N CA -0.269 52.865 53.050 0.141 0.000 0.861 77 N CB -0.044 38.543 38.487 0.166 0.000 1.217 77 N HN 0.135 nan 8.380 nan 0.000 0.504 78 S N -0.094 115.647 115.700 0.068 0.000 2.617 78 S HA 0.473 4.943 4.470 -0.000 0.000 0.237 78 S C -0.486 174.149 174.600 0.058 0.000 1.142 78 S CA -0.693 57.563 58.200 0.093 0.000 1.167 78 S CB -0.564 62.754 63.200 0.196 0.000 1.068 78 S HN 0.204 nan 8.310 nan 0.000 0.470 79 I N 2.018 122.525 120.570 -0.105 0.000 2.530 79 I HA 0.460 4.630 4.170 -0.000 0.000 0.297 79 I C -0.539 175.285 176.117 -0.489 0.000 1.011 79 I CA -0.797 60.292 61.300 -0.352 0.000 1.107 79 I CB 1.860 39.491 38.000 -0.615 0.000 1.285 79 I HN 0.314 nan 8.210 nan 0.000 0.436 80 N N 5.422 123.876 118.700 -0.410 0.000 2.446 80 N HA 0.285 5.025 4.740 -0.000 0.000 0.265 80 N C -0.568 174.766 175.510 -0.294 0.000 0.975 80 N CA -0.321 52.577 53.050 -0.253 0.000 0.928 80 N CB 1.016 39.472 38.487 -0.052 0.000 1.160 80 N HN 0.372 nan 8.380 nan 0.000 0.495 81 F N 2.486 122.506 119.950 0.117 0.000 2.645 81 F HA 0.150 4.677 4.527 -0.000 0.000 0.300 81 F C 0.239 176.124 175.800 0.142 0.000 1.115 81 F CA -0.483 57.583 58.000 0.110 0.000 1.355 81 F CB -0.454 38.594 39.000 0.080 0.000 1.026 81 F HN 0.481 nan 8.300 nan 0.000 0.536 82 Y N 2.135 122.515 120.300 0.134 0.000 2.595 82 Y HA 0.285 4.835 4.550 -0.000 0.000 0.347 82 Y C 0.806 176.746 175.900 0.067 0.000 1.025 82 Y CA -0.678 57.478 58.100 0.094 0.000 1.295 82 Y CB -0.426 38.072 38.460 0.064 0.000 1.147 82 Y HN 0.330 nan 8.280 nan 0.000 0.515 83 Q N 4.030 123.780 119.800 -0.084 0.000 2.489 83 Q HA -0.245 4.095 4.340 -0.000 0.000 0.259 83 Q C -0.902 175.116 176.000 0.031 0.000 0.934 83 Q CA 1.254 57.013 55.803 -0.073 0.000 1.131 83 Q CB -1.290 27.372 28.738 -0.127 0.000 1.472 83 Q HN 0.846 nan 8.270 nan 0.000 0.560 84 M N -4.284 115.366 119.600 0.083 0.000 2.605 84 M HA 0.441 4.921 4.480 -0.000 0.000 0.281 84 M C -0.613 175.772 176.300 0.142 0.000 1.166 84 M CA -0.731 54.619 55.300 0.083 0.000 0.875 84 M CB 1.356 33.994 32.600 0.063 0.000 1.732 84 M HN -0.045 nan 8.290 nan 0.000 0.504 85 N N 0.312 119.117 118.700 0.174 0.000 2.753 85 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 85 N C 0.318 176.076 175.510 0.414 0.000 1.097 85 N CA 1.704 54.927 53.050 0.290 0.000 0.786 85 N CB -1.266 37.291 38.487 0.117 0.000 1.137 85 N HN 0.886 nan 8.380 nan 0.000 0.566 86 Q N 0.695 120.671 119.800 0.292 0.000 2.152 86 Q HA -0.156 4.184 4.340 -0.000 0.000 0.206 86 Q C 1.624 177.719 176.000 0.160 0.000 0.985 86 Q CA 2.006 57.945 55.803 0.226 0.000 0.863 86 Q CB -0.199 28.608 28.738 0.114 0.000 0.904 86 Q HN 0.645 nan 8.270 nan 0.000 0.422 87 D N -0.024 120.484 120.400 0.181 0.000 2.371 87 D HA -0.119 4.521 4.640 -0.000 0.000 0.221 87 D C 1.302 177.673 176.300 0.119 0.000 0.986 87 D CA 0.555 54.634 54.000 0.133 0.000 0.899 87 D CB -0.111 40.780 40.800 0.151 0.000 0.902 87 D HN 0.324 nan 8.370 nan 0.000 0.530 88 L N -0.653 120.688 121.223 0.196 0.000 2.375 88 L HA 0.054 4.394 4.340 -0.000 0.000 0.215 88 L C 1.494 178.448 176.870 0.141 0.000 1.108 88 L CA -0.076 54.880 54.840 0.192 0.000 0.830 88 L CB -0.482 41.737 42.059 0.267 0.000 0.959 88 L HN 0.002 nan 8.230 nan 0.000 0.457 89 Q N 0.762 120.467 119.800 -0.158 0.000 2.262 89 Q HA 0.097 4.436 4.340 -0.000 0.000 0.298 89 Q C 1.117 176.927 176.000 -0.317 0.000 1.083 89 Q CA 1.045 56.387 55.803 -0.769 0.000 0.962 89 Q CB 0.341 28.479 28.738 -1.001 0.000 1.104 89 Q HN 0.404 nan 8.270 nan 0.000 0.376 90 G N 3.048 111.707 108.800 -0.235 0.000 2.217 90 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 90 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 90 G C -0.036 174.843 174.900 -0.036 0.000 0.990 90 G CA 0.129 45.165 45.100 -0.107 0.000 0.627 90 G HN 0.538 nan 8.290 nan 0.000 0.522 91 L N 1.906 123.125 121.223 -0.007 0.000 2.399 91 L HA 0.585 4.925 4.340 -0.000 0.000 0.266 91 L C 1.572 178.471 176.870 0.048 0.000 1.114 91 L CA -0.282 54.572 54.840 0.023 0.000 0.804 91 L CB 1.031 43.110 42.059 0.034 0.000 1.146 91 L HN 0.367 nan 8.230 nan 0.000 0.451 92 T N -2.021 112.560 114.554 0.045 0.000 2.770 92 T HA 0.125 4.474 4.350 -0.000 0.000 0.281 92 T C 1.181 175.940 174.700 0.099 0.000 0.981 92 T CA -0.563 61.570 62.100 0.054 0.000 0.955 92 T CB 1.070 69.959 68.868 0.035 0.000 1.060 92 T HN 0.537 nan 8.240 nan 0.000 0.531 93 S N -0.006 115.774 115.700 0.133 0.000 2.370 93 S HA -0.065 4.405 4.470 -0.000 0.000 0.226 93 S C 2.033 176.788 174.600 0.259 0.000 1.033 93 S CA 1.014 59.369 58.200 0.259 0.000 1.011 93 S CB -0.743 62.658 63.200 0.336 0.000 0.852 93 S HN 0.553 nan 8.310 nan 0.000 0.457 94 L N 1.067 122.373 121.223 0.137 0.000 2.046 94 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 94 L C 2.727 179.636 176.870 0.065 0.000 1.077 94 L CA 1.350 56.229 54.840 0.066 0.000 0.747 94 L CB -0.493 41.579 42.059 0.022 0.000 0.896 94 L HN 0.371 nan 8.230 nan 0.000 0.432 95 Q N -0.996 118.842 119.800 0.062 0.000 2.124 95 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 95 Q C 2.266 178.300 176.000 0.057 0.000 0.977 95 Q CA 1.257 57.090 55.803 0.050 0.000 0.850 95 Q CB -0.066 28.694 28.738 0.037 0.000 0.901 95 Q HN 0.333 nan 8.270 nan 0.000 0.429 96 V N 0.680 120.646 119.914 0.086 0.000 2.515 96 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 96 V C 2.115 178.270 176.094 0.102 0.000 1.058 96 V CA 1.603 63.942 62.300 0.065 0.000 1.064 96 V CB -0.382 31.502 31.823 0.101 0.000 0.675 96 V HN 0.458 nan 8.190 nan 0.000 0.461 97 M N -0.136 119.541 119.600 0.129 0.000 2.132 97 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 97 M C 1.841 178.156 176.300 0.026 0.000 1.065 97 M CA 1.898 57.176 55.300 -0.036 0.000 1.122 97 M CB -0.282 32.154 32.600 -0.274 0.000 1.365 97 M HN 0.276 nan 8.290 nan 0.000 0.411 98 D N 0.638 121.098 120.400 0.099 0.000 2.149 98 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 98 D C 1.945 178.310 176.300 0.108 0.000 0.990 98 D CA 1.106 55.197 54.000 0.152 0.000 0.839 98 D CB -0.231 40.639 40.800 0.118 0.000 0.948 98 D HN 0.315 nan 8.370 nan 0.000 0.460 99 K N 0.457 120.896 120.400 0.065 0.000 2.001 99 K HA -0.029 4.291 4.320 -0.000 0.000 0.208 99 K C 2.404 179.108 176.600 0.173 0.000 1.048 99 K CA 0.437 56.775 56.287 0.084 0.000 0.932 99 K CB -0.525 31.917 32.500 -0.098 0.000 0.715 99 K HN 0.278 nan 8.250 nan 0.000 0.437 100 I N 1.005 121.626 120.570 0.086 0.000 2.208 100 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 100 I C 2.377 178.590 176.117 0.160 0.000 1.097 100 I CA 0.930 62.347 61.300 0.194 0.000 1.363 100 I CB -0.366 37.701 38.000 0.113 0.000 1.051 100 I HN -0.137 nan 8.210 nan 0.000 0.413 101 V N 1.067 121.003 119.914 0.037 0.000 2.295 101 V HA -0.295 3.824 4.120 -0.000 0.000 0.246 101 V C 2.749 178.851 176.094 0.014 0.000 1.049 101 V CA 2.047 64.312 62.300 -0.059 0.000 1.024 101 V CB -0.961 30.715 31.823 -0.244 0.000 0.648 101 V HN 0.492 nan 8.190 nan 0.000 0.447 102 A N -0.880 121.991 122.820 0.085 0.000 1.865 102 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 102 A C 2.184 179.832 177.584 0.107 0.000 1.191 102 A CA 2.337 54.432 52.037 0.096 0.000 0.623 102 A CB -0.944 18.138 19.000 0.135 0.000 0.826 102 A HN 0.622 nan 8.150 nan 0.000 0.444 103 Y N 0.542 120.902 120.300 0.099 0.000 2.224 103 Y HA -0.091 4.459 4.550 -0.000 0.000 0.289 103 Y C 2.666 178.601 175.900 0.057 0.000 1.146 103 Y CA 1.199 59.354 58.100 0.092 0.000 1.182 103 Y CB -0.447 38.105 38.460 0.154 0.000 0.983 103 Y HN 0.319 nan 8.280 nan 0.000 0.524 104 A N -0.124 122.743 122.820 0.078 0.000 1.933 104 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 104 A C 2.491 180.025 177.584 -0.084 0.000 1.175 104 A CA 1.660 53.696 52.037 -0.001 0.000 0.628 104 A CB -1.646 17.385 19.000 0.052 0.000 0.814 104 A HN 0.569 nan 8.150 nan 0.000 0.444 105 G N -0.888 107.866 108.800 -0.076 0.000 2.418 105 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 105 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 105 G C 1.601 176.437 174.900 -0.106 0.000 1.158 105 G CA 1.024 46.073 45.100 -0.084 0.000 0.771 105 G HN 0.627 nan 8.290 nan 0.000 0.545 106 Q N 0.012 119.714 119.800 -0.162 0.000 2.061 106 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 106 Q C 2.486 178.351 176.000 -0.225 0.000 0.984 106 Q CA 1.548 57.232 55.803 -0.199 0.000 0.846 106 Q CB -0.337 28.233 28.738 -0.280 0.000 0.902 106 Q HN 0.804 nan 8.270 nan 0.000 0.421 107 I N -3.432 116.942 120.570 -0.326 0.000 3.646 107 I HA 0.277 4.447 4.170 -0.000 0.000 0.301 107 I C 0.800 176.850 176.117 -0.111 0.000 1.276 107 I CA 0.652 61.812 61.300 -0.233 0.000 1.254 107 I CB -0.363 37.467 38.000 -0.283 0.000 1.020 107 I HN 0.243 nan 8.210 nan 0.000 0.473 108 G N 1.594 110.353 108.800 -0.068 0.000 2.136 108 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.242 108 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.242 108 G C -0.055 174.897 174.900 0.086 0.000 0.989 108 G CA 0.118 45.230 45.100 0.019 0.000 0.682 108 G HN 0.418 nan 8.290 nan 0.000 0.522 109 L N -0.456 120.795 121.223 0.046 0.000 2.375 109 L HA 0.794 5.134 4.340 -0.000 0.000 0.268 109 L C 0.688 177.623 176.870 0.109 0.000 1.058 109 L CA -1.199 53.698 54.840 0.095 0.000 0.803 109 L CB 1.115 43.188 42.059 0.024 0.000 1.212 109 L HN -0.017 nan 8.230 nan 0.000 0.451 110 R N 1.408 121.996 120.500 0.146 0.000 2.832 110 R HA 0.698 5.038 4.340 -0.000 0.000 0.271 110 R C -0.980 175.275 176.300 -0.075 0.000 0.996 110 R CA -0.807 55.278 56.100 -0.025 0.000 0.977 110 R CB 1.984 32.220 30.300 -0.107 0.000 1.168 110 R HN 0.490 nan 8.270 nan 0.000 0.482 111 I N 2.263 122.721 120.570 -0.187 0.000 2.582 111 I HA 0.445 4.614 4.170 -0.000 0.000 0.292 111 I C -0.371 175.593 176.117 -0.255 0.000 1.066 111 I CA -0.675 60.513 61.300 -0.186 0.000 1.053 111 I CB 2.180 40.053 38.000 -0.212 0.000 1.241 111 I HN 0.299 nan 8.210 nan 0.000 0.421 112 I N 6.672 127.119 120.570 -0.205 0.000 2.382 112 I HA 0.349 4.519 4.170 -0.000 0.000 0.286 112 I C -0.476 175.569 176.117 -0.120 0.000 1.002 112 I CA -0.594 60.562 61.300 -0.241 0.000 1.135 112 I CB 1.512 39.293 38.000 -0.364 0.000 1.288 112 I HN 0.279 nan 8.210 nan 0.000 0.448 113 L N 5.585 126.684 121.223 -0.207 0.000 2.319 113 L HA 0.260 4.600 4.340 -0.000 0.000 0.280 113 L C -0.308 176.762 176.870 0.333 0.000 1.099 113 L CA -0.058 54.779 54.840 -0.005 0.000 0.828 113 L CB 0.650 42.560 42.059 -0.248 0.000 1.150 113 L HN 0.576 nan 8.230 nan 0.000 0.442 114 D N 3.526 124.209 120.400 0.472 0.000 2.471 114 D HA 0.082 4.722 4.640 -0.000 0.000 0.245 114 D C -0.177 176.271 176.300 0.247 0.000 1.116 114 D CA -0.661 53.605 54.000 0.443 0.000 0.853 114 D CB 0.996 42.043 40.800 0.411 0.000 1.123 114 D HN 0.160 nan 8.370 nan 0.000 0.540 115 R N 3.401 124.000 120.500 0.165 0.000 2.459 115 R HA 0.035 4.375 4.340 -0.000 0.000 0.301 115 R C 0.057 176.329 176.300 -0.047 0.000 1.286 115 R CA 0.164 56.105 56.100 -0.265 0.000 1.046 115 R CB -0.486 29.967 30.300 0.256 0.000 1.071 115 R HN 0.694 nan 8.270 nan 0.000 0.512 116 H N 2.341 121.300 119.070 -0.185 0.000 2.403 116 H HA 0.173 4.729 4.556 -0.000 0.000 0.298 116 H C -0.039 175.238 175.328 -0.085 0.000 1.059 116 H CA 1.389 57.391 56.048 -0.077 0.000 1.363 116 H CB 0.507 30.286 29.762 0.027 0.000 1.410 116 H HN 0.361 nan 8.280 nan 0.000 0.528 117 R N -1.246 119.284 120.500 0.050 0.000 2.626 117 R HA 0.178 4.518 4.340 -0.000 0.000 0.274 117 R C -2.292 174.063 176.300 0.091 0.000 1.031 117 R CA -1.752 54.383 56.100 0.058 0.000 0.898 117 R CB 1.987 32.351 30.300 0.107 0.000 1.222 117 R HN -0.014 nan 8.270 nan 0.000 0.455 118 P HA -0.148 nan 4.420 nan 0.000 0.217 118 P C -0.671 176.705 177.300 0.126 0.000 1.150 118 P CA 1.395 64.554 63.100 0.098 0.000 0.832 118 P CB 0.208 31.925 31.700 0.029 0.000 0.787 119 D N -3.723 116.744 120.400 0.112 0.000 2.596 119 D HA 0.087 4.726 4.640 -0.000 0.000 0.262 119 D C 0.566 176.944 176.300 0.131 0.000 1.210 119 D CA -0.907 53.177 54.000 0.139 0.000 0.873 119 D CB -0.071 40.803 40.800 0.122 0.000 1.408 119 D HN -0.032 nan 8.370 nan 0.000 0.441 120 c N -0.520 118.169 118.600 0.149 0.000 2.443 120 c HA 0.048 4.618 4.570 -0.000 0.000 0.290 120 c C 1.843 175.975 174.090 0.069 0.000 1.476 120 c CA 0.452 56.839 56.329 0.097 0.000 1.772 120 c CB -1.640 40.887 42.510 0.029 0.000 1.714 120 c HN 0.487 nan 8.230 nan 0.000 0.562 121 S N 0.477 116.222 115.700 0.074 0.000 2.436 121 S HA 0.430 4.900 4.470 -0.000 0.000 0.228 121 S C 1.028 175.657 174.600 0.049 0.000 1.014 121 S CA 1.105 59.339 58.200 0.056 0.000 0.950 121 S CB -0.159 63.072 63.200 0.051 0.000 0.784 121 S HN 1.217 nan 8.310 nan 0.000 0.504 122 G N -0.065 108.766 108.800 0.052 0.000 2.328 122 G HA2 0.313 4.273 3.960 -0.000 0.000 0.299 122 G HA3 0.313 4.273 3.960 -0.000 0.000 0.299 122 G C -1.756 173.163 174.900 0.031 0.000 1.435 122 G CA -1.018 44.109 45.100 0.044 0.000 0.865 122 G HN 0.116 nan 8.290 nan 0.000 0.601 123 Q N -0.650 119.163 119.800 0.023 0.000 2.443 123 Q HA 0.576 4.916 4.340 -0.000 0.000 0.232 123 Q C 0.327 176.308 176.000 -0.032 0.000 1.026 123 Q CA 0.115 55.908 55.803 -0.017 0.000 0.924 123 Q CB 1.196 29.927 28.738 -0.012 0.000 1.256 123 Q HN 0.825 nan 8.270 nan 0.000 0.519 124 S N -1.192 114.472 115.700 -0.060 0.000 2.549 124 S HA 0.601 5.071 4.470 -0.000 0.000 0.280 124 S C 0.074 174.491 174.600 -0.306 0.000 1.109 124 S CA -0.421 57.672 58.200 -0.179 0.000 0.905 124 S CB 1.713 64.783 63.200 -0.217 0.000 1.081 124 S HN 0.670 nan 8.310 nan 0.000 0.477 125 A N 1.621 124.045 122.820 -0.660 0.000 2.015 125 A HA 0.312 4.632 4.320 -0.000 0.000 0.219 125 A C 0.711 177.890 177.584 -0.676 0.000 1.163 125 A CA 0.715 52.078 52.037 -1.124 0.000 0.646 125 A CB -0.568 17.685 19.000 -1.245 0.000 0.806 125 A HN 0.763 nan 8.150 nan 0.000 0.448 126 L N -3.012 117.805 121.223 -0.677 0.000 2.304 126 L HA 0.325 4.665 4.340 -0.000 0.000 0.268 126 L C 0.773 177.048 176.870 -0.990 0.000 1.010 126 L CA -0.959 53.388 54.840 -0.821 0.000 0.813 126 L CB 1.235 42.508 42.059 -1.310 0.000 1.315 126 L HN 0.691 nan 8.230 nan 0.000 0.445 127 W N 0.070 120.752 121.300 -1.031 0.000 3.204 127 W HA 0.178 4.838 4.660 -0.000 0.000 0.249 127 W C -0.259 175.735 176.519 -0.875 0.000 1.322 127 W CA -0.616 55.903 57.345 -1.377 0.000 1.593 127 W CB -0.762 27.910 29.460 -1.313 0.000 1.122 127 W HN 0.345 nan 8.180 nan 0.000 0.710 128 Y N -0.534 119.227 120.300 -0.897 0.000 2.609 128 Y HA 0.807 5.357 4.550 -0.000 0.000 0.336 128 Y C -0.327 175.317 175.900 -0.427 0.000 1.129 128 Y CA -1.542 56.230 58.100 -0.546 0.000 1.040 128 Y CB 0.831 38.991 38.460 -0.501 0.000 1.310 128 Y HN -0.052 nan 8.280 nan 0.000 0.460 129 T N -2.424 112.050 114.554 -0.134 0.000 2.864 129 T HA 0.348 4.698 4.350 -0.000 0.000 0.289 129 T C 0.710 175.417 174.700 0.012 0.000 1.082 129 T CA -0.316 61.697 62.100 -0.144 0.000 1.009 129 T CB 1.049 69.838 68.868 -0.132 0.000 1.234 129 T HN 1.122 nan 8.240 nan 0.000 0.526 130 S N 0.492 116.184 115.700 -0.013 0.000 2.419 130 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 130 S C 1.976 176.588 174.600 0.020 0.000 1.016 130 S CA 1.498 59.705 58.200 0.011 0.000 0.974 130 S CB -1.072 62.123 63.200 -0.009 0.000 0.786 130 S HN 0.976 nan 8.310 nan 0.000 0.492 131 S N 0.340 116.050 115.700 0.018 0.000 2.456 131 S HA 0.260 4.730 4.470 -0.000 0.000 0.224 131 S C 0.472 175.104 174.600 0.054 0.000 1.035 131 S CA -0.021 58.199 58.200 0.034 0.000 0.940 131 S CB -0.299 62.921 63.200 0.033 0.000 0.799 131 S HN 0.319 nan 8.310 nan 0.000 0.508 132 V N 3.894 123.843 119.914 0.059 0.000 2.326 132 V HA 0.523 4.643 4.120 -0.000 0.000 0.281 132 V C 0.281 176.444 176.094 0.114 0.000 1.015 132 V CA -0.710 61.646 62.300 0.094 0.000 0.823 132 V CB 0.766 32.650 31.823 0.101 0.000 1.009 132 V HN 0.573 nan 8.190 nan 0.000 0.436 133 S N 2.501 118.275 115.700 0.123 0.000 2.614 133 S HA 0.218 4.688 4.470 -0.000 0.000 0.265 133 S C 1.087 175.819 174.600 0.219 0.000 1.303 133 S CA -0.101 58.172 58.200 0.122 0.000 1.000 133 S CB 1.323 64.568 63.200 0.074 0.000 0.935 133 S HN 0.809 nan 8.310 nan 0.000 0.551 134 E N 0.963 121.289 120.200 0.211 0.000 2.160 134 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 134 E C 2.006 178.874 176.600 0.448 0.000 0.991 134 E CA 1.186 57.864 56.400 0.463 0.000 0.810 134 E CB -0.505 29.434 29.700 0.399 0.000 0.742 134 E HN 0.833 nan 8.360 nan 0.000 0.466 135 A N 0.102 123.067 122.820 0.241 0.000 1.968 135 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 135 A C 2.298 179.987 177.584 0.176 0.000 1.169 135 A CA 1.709 53.847 52.037 0.168 0.000 0.638 135 A CB -0.597 18.460 19.000 0.095 0.000 0.812 135 A HN 0.309 nan 8.150 nan 0.000 0.446 136 T N -1.460 113.219 114.554 0.208 0.000 2.812 136 T HA -0.161 4.189 4.350 -0.000 0.000 0.264 136 T C 1.492 176.369 174.700 0.296 0.000 1.042 136 T CA 1.316 63.539 62.100 0.204 0.000 1.140 136 T CB -0.354 68.626 68.868 0.187 0.000 0.870 136 T HN 0.767 nan 8.240 nan 0.000 0.445 137 W N 2.162 123.556 121.300 0.157 0.000 2.332 137 W HA -0.098 4.562 4.660 -0.000 0.000 0.321 137 W C 1.748 178.363 176.519 0.160 0.000 1.219 137 W CA 0.758 58.219 57.345 0.195 0.000 1.277 137 W CB -0.869 28.745 29.460 0.256 0.000 1.161 137 W HN 0.168 nan 8.180 nan 0.000 0.476 138 I N 0.364 120.962 120.570 0.046 0.000 2.208 138 I HA -0.361 3.809 4.170 -0.000 0.000 0.245 138 I C 2.803 178.832 176.117 -0.146 0.000 1.097 138 I CA 1.910 63.039 61.300 -0.285 0.000 1.363 138 I CB -1.003 36.882 38.000 -0.190 0.000 1.051 138 I HN 0.087 nan 8.210 nan 0.000 0.413 139 S N 0.406 116.097 115.700 -0.015 0.000 2.368 139 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 139 S C 1.661 176.259 174.600 -0.003 0.000 1.030 139 S CA 1.734 59.929 58.200 -0.008 0.000 0.999 139 S CB -0.255 62.966 63.200 0.036 0.000 0.844 139 S HN 0.379 nan 8.310 nan 0.000 0.459 140 D N 0.995 121.430 120.400 0.059 0.000 2.219 140 D HA 0.010 4.650 4.640 -0.000 0.000 0.205 140 D C 1.895 178.219 176.300 0.040 0.000 0.970 140 D CA 0.595 54.654 54.000 0.098 0.000 0.851 140 D CB -0.251 40.687 40.800 0.229 0.000 0.943 140 D HN 0.390 nan 8.370 nan 0.000 0.488 141 L N 0.449 121.632 121.223 -0.066 0.000 2.056 141 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 141 L C 2.502 179.172 176.870 -0.335 0.000 1.078 141 L CA 1.023 55.710 54.840 -0.255 0.000 0.749 141 L CB -0.276 41.531 42.059 -0.420 0.000 0.901 141 L HN -0.009 nan 8.230 nan 0.000 0.433 142 Q N -0.363 119.299 119.800 -0.230 0.000 2.079 142 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 142 Q C 2.428 178.359 176.000 -0.114 0.000 0.974 142 Q CA 1.504 57.197 55.803 -0.183 0.000 0.840 142 Q CB -0.230 28.426 28.738 -0.137 0.000 0.898 142 Q HN 0.551 nan 8.270 nan 0.000 0.430 143 A N 0.954 123.729 122.820 -0.075 0.000 1.902 143 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 143 A C 2.058 179.615 177.584 -0.044 0.000 1.181 143 A CA 1.133 53.141 52.037 -0.049 0.000 0.623 143 A CB -0.639 18.347 19.000 -0.023 0.000 0.818 143 A HN 0.283 nan 8.150 nan 0.000 0.443 144 L N -1.008 120.214 121.223 -0.002 0.000 2.109 144 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 144 L C 3.090 180.120 176.870 0.267 0.000 1.086 144 L CA 0.835 55.745 54.840 0.116 0.000 0.760 144 L CB -0.462 41.743 42.059 0.243 0.000 0.910 144 L HN 0.447 nan 8.230 nan 0.000 0.437 145 A N -0.309 122.601 122.820 0.151 0.000 1.877 145 A HA -0.299 4.021 4.320 -0.000 0.000 0.216 145 A C 2.190 179.843 177.584 0.114 0.000 1.186 145 A CA 1.989 54.143 52.037 0.195 0.000 0.620 145 A CB -0.534 18.411 19.000 -0.092 0.000 0.822 145 A HN 0.399 nan 8.150 nan 0.000 0.443 146 Q N -0.110 119.694 119.800 0.007 0.000 2.119 146 Q HA -0.133 4.207 4.340 -0.000 0.000 0.201 146 Q C 2.163 178.124 176.000 -0.065 0.000 0.972 146 Q CA 1.989 57.777 55.803 -0.026 0.000 0.847 146 Q CB -0.361 28.348 28.738 -0.050 0.000 0.903 146 Q HN 0.633 nan 8.270 nan 0.000 0.433 147 R N -1.289 119.120 120.500 -0.151 0.000 2.120 147 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 147 R C 0.584 176.594 176.300 -0.483 0.000 1.123 147 R CA 1.399 57.276 56.100 -0.371 0.000 0.975 147 R CB 0.000 29.953 30.300 -0.578 0.000 0.866 147 R HN 0.355 nan 8.270 nan 0.000 0.446 148 Y N 0.017 120.347 120.300 0.050 0.000 2.636 148 Y HA 0.269 4.819 4.550 -0.000 0.000 0.260 148 Y C -0.081 175.875 175.900 0.093 0.000 1.177 148 Y CA -0.497 57.631 58.100 0.046 0.000 1.209 148 Y CB 0.217 38.690 38.460 0.021 0.000 1.166 148 Y HN -0.173 nan 8.280 nan 0.000 0.531 149 K N 0.825 121.323 120.400 0.164 0.000 2.436 149 K HA 0.292 4.612 4.320 -0.000 0.000 0.282 149 K C 1.116 177.818 176.600 0.169 0.000 1.044 149 K CA 1.205 57.589 56.287 0.162 0.000 1.028 149 K CB -0.116 32.425 32.500 0.069 0.000 0.919 149 K HN 0.573 nan 8.250 nan 0.000 0.474 150 G N 2.933 111.897 108.800 0.273 0.000 2.176 150 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.232 150 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.232 150 G C -0.270 174.681 174.900 0.085 0.000 0.986 150 G CA 0.026 45.239 45.100 0.189 0.000 0.643 150 G HN 0.668 nan 8.290 nan 0.000 0.522 151 N N 0.751 119.504 118.700 0.088 0.000 2.564 151 N HA 0.531 5.271 4.740 -0.000 0.000 0.248 151 N C -1.961 173.413 175.510 -0.227 0.000 0.986 151 N CA -2.085 50.940 53.050 -0.043 0.000 0.921 151 N CB 1.926 40.449 38.487 0.060 0.000 1.136 151 N HN -0.035 nan 8.380 nan 0.000 0.509 152 P HA 0.053 nan 4.420 nan 0.000 0.239 152 P C 0.761 177.736 177.300 -0.543 0.000 1.184 152 P CA 0.657 63.209 63.100 -0.913 0.000 0.760 152 P CB 0.375 31.509 31.700 -0.943 0.000 0.884 153 T N -1.253 113.093 114.554 -0.347 0.000 2.746 153 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 153 T C 0.943 175.436 174.700 -0.344 0.000 1.039 153 T CA 0.886 62.811 62.100 -0.292 0.000 1.142 153 T CB -0.412 68.333 68.868 -0.205 0.000 0.866 153 T HN -0.069 nan 8.240 nan 0.000 0.444 154 V N 4.051 123.770 119.914 -0.325 0.000 2.356 154 V HA 0.121 4.241 4.120 -0.000 0.000 0.258 154 V C 1.430 177.382 176.094 -0.237 0.000 1.065 154 V CA -0.295 61.802 62.300 -0.337 0.000 0.935 154 V CB 0.704 32.299 31.823 -0.380 0.000 1.061 154 V HN 0.374 nan 8.190 nan 0.000 0.484 155 V N 2.412 122.123 119.914 -0.338 0.000 3.235 155 V HA 0.612 4.732 4.120 -0.000 0.000 0.259 155 V C 0.854 176.916 176.094 -0.054 0.000 1.133 155 V CA 1.115 63.225 62.300 -0.316 0.000 1.128 155 V CB -0.376 30.966 31.823 -0.802 0.000 0.757 155 V HN 0.864 nan 8.190 nan 0.000 0.469 156 G N -1.045 107.749 108.800 -0.011 0.000 2.349 156 G HA2 0.528 4.488 3.960 -0.000 0.000 0.294 156 G HA3 0.528 4.488 3.960 -0.000 0.000 0.294 156 G C -1.943 173.042 174.900 0.142 0.000 1.380 156 G CA -0.765 44.483 45.100 0.247 0.000 0.811 156 G HN 0.056 nan 8.290 nan 0.000 0.519 157 F N 0.217 120.412 119.950 0.407 0.000 2.532 157 F HA 0.513 5.040 4.527 -0.000 0.000 0.321 157 F C -0.451 175.688 175.800 0.565 0.000 1.089 157 F CA -0.722 57.514 58.000 0.393 0.000 0.926 157 F CB 2.625 41.799 39.000 0.291 0.000 1.168 157 F HN 0.293 nan 8.300 nan 0.000 0.459 158 D N 3.705 124.508 120.400 0.671 0.000 2.485 158 D HA 0.254 4.894 4.640 -0.000 0.000 0.221 158 D C 1.157 177.843 176.300 0.644 0.000 1.112 158 D CA 0.018 54.420 54.000 0.670 0.000 0.911 158 D CB 0.620 41.764 40.800 0.573 0.000 1.019 158 D HN 0.511 nan 8.370 nan 0.000 0.516 159 L N 2.342 123.976 121.223 0.685 0.000 2.034 159 L HA -0.177 4.163 4.340 -0.000 0.000 0.217 159 L C 0.754 178.193 176.870 0.949 0.000 1.077 159 L CA 1.403 56.701 54.840 0.764 0.000 0.769 159 L CB -0.481 42.020 42.059 0.737 0.000 0.890 159 L HN 0.517 nan 8.230 nan 0.000 0.435 160 H N -1.570 117.871 119.070 0.618 0.000 3.087 160 H HA 0.305 4.860 4.556 -0.000 0.000 0.348 160 H C -0.830 174.532 175.328 0.057 0.000 1.092 160 H CA -1.125 55.084 56.048 0.268 0.000 1.285 160 H CB 0.870 30.642 29.762 0.016 0.000 1.875 160 H HN -0.041 nan 8.280 nan 0.000 0.512 161 N N 3.225 121.554 118.700 -0.618 0.000 2.458 161 N HA 0.130 4.870 4.740 -0.000 0.000 0.270 161 N C -0.823 174.326 175.510 -0.601 0.000 1.102 161 N CA 0.296 53.054 53.050 -0.487 0.000 0.967 161 N CB 0.376 38.538 38.487 -0.541 0.000 1.078 161 N HN 0.776 nan 8.380 nan 0.000 0.471 162 E N 0.004 119.997 120.200 -0.345 0.000 2.240 162 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 162 E C -2.262 174.286 176.600 -0.087 0.000 1.385 162 E CA -0.075 56.217 56.400 -0.181 0.000 0.686 162 E CB -1.179 28.526 29.700 0.008 0.000 1.125 162 E HN 0.587 nan 8.360 nan 0.000 0.359 163 P HA 0.022 nan 4.420 nan 0.000 0.269 163 P C -0.297 176.949 177.300 -0.089 0.000 1.209 163 P CA 0.485 63.428 63.100 -0.261 0.000 0.776 163 P CB 0.593 31.920 31.700 -0.620 0.000 0.876 164 H N -1.284 117.582 119.070 -0.340 0.000 2.928 164 H HA 0.358 4.914 4.556 -0.000 0.000 0.285 164 H C -0.966 174.199 175.328 -0.271 0.000 1.438 164 H CA -0.889 54.942 56.048 -0.361 0.000 1.176 164 H CB -0.195 29.043 29.762 -0.872 0.000 1.864 164 H HN 0.172 nan 8.280 nan 0.000 0.567 165 D N 2.769 123.112 120.400 -0.096 0.000 2.629 165 D HA -0.005 4.635 4.640 -0.000 0.000 0.228 165 D C -1.187 174.968 176.300 -0.241 0.000 1.127 165 D CA -0.473 53.470 54.000 -0.094 0.000 0.855 165 D CB 0.627 41.420 40.800 -0.011 0.000 1.180 165 D HN 0.377 nan 8.370 nan 0.000 0.484 166 P HA 0.061 nan 4.420 nan 0.000 0.253 166 P C -0.199 177.079 177.300 -0.036 0.000 1.281 166 P CA -0.059 62.986 63.100 -0.091 0.000 0.792 166 P CB 0.131 31.773 31.700 -0.098 0.000 1.193 167 A N 0.644 123.435 122.820 -0.049 0.000 2.498 167 A HA 0.282 4.602 4.320 -0.000 0.000 0.239 167 A C 0.841 178.534 177.584 0.182 0.000 1.068 167 A CA -0.011 52.082 52.037 0.094 0.000 0.766 167 A CB -0.493 18.558 19.000 0.085 0.000 1.003 167 A HN 0.559 nan 8.150 nan 0.000 0.497 168 C N 2.059 121.506 119.300 0.244 0.000 2.771 168 C HA 0.889 5.349 4.460 -0.000 0.000 0.333 168 C C -0.586 174.615 174.990 0.352 0.000 1.267 168 C CA -1.108 58.074 59.018 0.273 0.000 1.721 168 C CB 1.403 29.248 27.740 0.176 0.000 2.222 168 C HN 0.966 nan 8.230 nan 0.000 0.485 169 W N 2.087 123.549 121.300 0.270 0.000 2.424 169 W HA 0.500 5.160 4.660 -0.000 0.000 0.318 169 W C 0.793 177.383 176.519 0.118 0.000 1.016 169 W CA 0.215 57.714 57.345 0.256 0.000 1.268 169 W CB 0.976 30.625 29.460 0.315 0.000 1.297 169 W HN 1.760 nan 8.180 nan 0.000 0.428 170 G N 3.057 111.743 108.800 -0.190 0.000 2.155 170 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.257 170 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.257 170 G C 0.922 175.593 174.900 -0.381 0.000 0.983 170 G CA 0.599 45.431 45.100 -0.447 0.000 0.676 170 G HN 1.130 nan 8.290 nan 0.000 0.528 171 C N -0.930 118.295 119.300 -0.125 0.000 2.522 171 C HA 0.537 4.997 4.460 -0.000 0.000 0.271 171 C C 2.584 177.541 174.990 -0.055 0.000 1.425 171 C CA 0.968 59.944 59.018 -0.069 0.000 1.751 171 C CB -0.955 26.789 27.740 0.006 0.000 1.775 171 C HN 2.362 nan 8.230 nan 0.000 0.557 172 G N 0.546 109.305 108.800 -0.069 0.000 2.253 172 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.251 172 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.251 172 G C -0.168 174.732 174.900 -0.000 0.000 0.998 172 G CA 0.532 45.611 45.100 -0.035 0.000 0.621 172 G HN 0.650 nan 8.290 nan 0.000 0.524 173 D N 1.578 121.990 120.400 0.020 0.000 2.352 173 D HA 0.462 5.102 4.640 -0.000 0.000 0.245 173 D C -0.754 175.598 176.300 0.086 0.000 1.224 173 D CA -2.094 51.934 54.000 0.047 0.000 0.879 173 D CB 1.140 41.970 40.800 0.051 0.000 1.057 173 D HN 0.126 nan 8.370 nan 0.000 0.491 174 P HA -0.122 nan 4.420 nan 0.000 0.224 174 P C 0.864 178.311 177.300 0.244 0.000 1.142 174 P CA 0.921 64.099 63.100 0.129 0.000 0.778 174 P CB 0.219 31.966 31.700 0.078 0.000 0.764 175 S N -1.687 114.135 115.700 0.203 0.000 2.511 175 S HA 0.093 4.563 4.470 -0.000 0.000 0.214 175 S C 1.344 176.092 174.600 0.246 0.000 0.997 175 S CA -0.010 58.317 58.200 0.212 0.000 0.908 175 S CB -0.789 62.464 63.200 0.088 0.000 0.803 175 S HN 0.298 nan 8.310 nan 0.000 0.504 176 I N -2.869 117.882 120.570 0.303 0.000 4.670 176 I HA 0.425 4.595 4.170 -0.000 0.000 0.339 176 I C -0.287 176.077 176.117 0.413 0.000 1.310 176 I CA -0.390 61.082 61.300 0.287 0.000 1.288 176 I CB 0.258 38.328 38.000 0.115 0.000 1.427 176 I HN -0.097 nan 8.210 nan 0.000 0.494 177 D N 2.657 123.264 120.400 0.345 0.000 2.416 177 D HA -0.067 4.573 4.640 -0.000 0.000 0.240 177 D C 0.862 177.199 176.300 0.062 0.000 1.250 177 D CA -0.212 53.881 54.000 0.155 0.000 0.967 177 D CB 0.170 40.983 40.800 0.021 0.000 1.059 177 D HN 0.526 nan 8.370 nan 0.000 0.512 178 W N 5.396 126.642 121.300 -0.090 0.000 2.374 178 W HA -0.191 4.469 4.660 -0.000 0.000 0.288 178 W C 1.660 177.882 176.519 -0.495 0.000 1.218 178 W CA 0.281 57.443 57.345 -0.304 0.000 1.245 178 W CB 0.134 29.580 29.460 -0.024 0.000 1.126 178 W HN 0.381 nan 8.180 nan 0.000 0.545 179 R N 1.134 121.137 120.500 -0.829 0.000 2.105 179 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 179 R C 2.208 178.079 176.300 -0.715 0.000 1.135 179 R CA 1.717 57.128 56.100 -1.148 0.000 0.967 179 R CB -0.906 28.567 30.300 -1.377 0.000 0.861 179 R HN 0.344 nan 8.270 nan 0.000 0.442 180 L N 0.015 120.935 121.223 -0.505 0.000 2.131 180 L HA -0.019 4.321 4.340 -0.000 0.000 0.206 180 L C 2.754 179.376 176.870 -0.412 0.000 1.087 180 L CA 1.015 55.646 54.840 -0.348 0.000 0.767 180 L CB -0.464 41.474 42.059 -0.202 0.000 0.917 180 L HN 0.208 nan 8.230 nan 0.000 0.441 181 A N 0.192 122.651 122.820 -0.601 0.000 1.902 181 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 181 A C 2.517 179.747 177.584 -0.590 0.000 1.181 181 A CA 1.669 53.295 52.037 -0.684 0.000 0.623 181 A CB -0.655 17.435 19.000 -1.517 0.000 0.818 181 A HN 0.380 nan 8.150 nan 0.000 0.443 182 A N -0.153 122.089 122.820 -0.963 0.000 1.933 182 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 182 A C 1.902 179.231 177.584 -0.425 0.000 1.175 182 A CA 1.605 53.156 52.037 -0.809 0.000 0.628 182 A CB -0.483 17.866 19.000 -1.086 0.000 0.814 182 A HN 0.652 nan 8.150 nan 0.000 0.444 183 E N -0.792 119.178 120.200 -0.382 0.000 2.072 183 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 183 E C 2.305 178.780 176.600 -0.209 0.000 0.985 183 E CA 1.065 57.320 56.400 -0.241 0.000 0.801 183 E CB -0.177 29.404 29.700 -0.198 0.000 0.750 183 E HN 0.611 nan 8.360 nan 0.000 0.452 184 R N 0.705 121.072 120.500 -0.222 0.000 2.073 184 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 184 R C 2.232 178.391 176.300 -0.235 0.000 1.134 184 R CA 1.376 57.368 56.100 -0.180 0.000 0.952 184 R CB -0.148 30.072 30.300 -0.134 0.000 0.850 184 R HN 0.136 nan 8.270 nan 0.000 0.433 185 A N 0.069 122.685 122.820 -0.340 0.000 1.897 185 A HA 0.021 4.341 4.320 -0.000 0.000 0.215 185 A C 2.332 179.710 177.584 -0.343 0.000 1.181 185 A CA 1.377 53.104 52.037 -0.516 0.000 0.620 185 A CB -1.095 17.346 19.000 -0.933 0.000 0.821 185 A HN 0.564 nan 8.150 nan 0.000 0.443 186 G N 0.336 108.988 108.800 -0.246 0.000 2.459 186 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 186 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 186 G C 1.387 176.193 174.900 -0.157 0.000 1.183 186 G CA 1.187 46.189 45.100 -0.164 0.000 0.776 186 G HN 0.509 nan 8.290 nan 0.000 0.552 187 N N 1.115 119.722 118.700 -0.155 0.000 2.289 187 N HA -0.027 4.713 4.740 -0.000 0.000 0.184 187 N C 2.361 177.788 175.510 -0.139 0.000 1.016 187 N CA 1.116 54.089 53.050 -0.129 0.000 0.872 187 N CB -0.365 38.055 38.487 -0.113 0.000 0.973 187 N HN 0.339 nan 8.380 nan 0.000 0.433 188 A N 0.254 122.969 122.820 -0.175 0.000 1.929 188 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 188 A C 2.435 179.907 177.584 -0.187 0.000 1.176 188 A CA 0.907 52.839 52.037 -0.176 0.000 0.628 188 A CB -0.473 18.401 19.000 -0.210 0.000 0.816 188 A HN 0.091 nan 8.150 nan 0.000 0.444 189 V N 0.129 119.909 119.914 -0.222 0.000 2.323 189 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 189 V C 2.411 178.412 176.094 -0.155 0.000 1.041 189 V CA 1.680 63.839 62.300 -0.236 0.000 1.025 189 V CB -0.696 30.945 31.823 -0.302 0.000 0.656 189 V HN 0.568 nan 8.190 nan 0.000 0.451 190 L N -0.015 121.131 121.223 -0.129 0.000 2.450 190 L HA -0.122 4.218 4.340 -0.000 0.000 0.224 190 L C 2.320 179.131 176.870 -0.099 0.000 1.149 190 L CA 0.962 55.739 54.840 -0.105 0.000 0.816 190 L CB -0.471 41.532 42.059 -0.094 0.000 0.932 190 L HN 0.291 nan 8.230 nan 0.000 0.449 191 S N -1.173 114.466 115.700 -0.103 0.000 2.496 191 S HA -0.027 4.443 4.470 -0.000 0.000 0.224 191 S C 1.833 176.385 174.600 -0.081 0.000 0.996 191 S CA 0.460 58.608 58.200 -0.087 0.000 0.927 191 S CB 0.312 63.461 63.200 -0.086 0.000 0.774 191 S HN 0.201 nan 8.310 nan 0.000 0.524 192 V N 1.033 120.892 119.914 -0.091 0.000 2.672 192 V HA 0.234 4.354 4.120 -0.000 0.000 0.242 192 V C 0.520 176.570 176.094 -0.074 0.000 1.059 192 V CA 0.563 62.816 62.300 -0.078 0.000 1.081 192 V CB -0.204 31.567 31.823 -0.086 0.000 0.752 192 V HN 0.354 nan 8.190 nan 0.000 0.472 193 N N -0.104 118.541 118.700 -0.092 0.000 2.621 193 N HA 0.286 5.026 4.740 -0.000 0.000 0.271 193 N C -2.611 172.804 175.510 -0.159 0.000 1.181 193 N CA -1.491 51.483 53.050 -0.126 0.000 0.805 193 N CB 2.067 40.482 38.487 -0.120 0.000 1.351 193 N HN -0.038 nan 8.380 nan 0.000 0.539 194 P HA 0.048 nan 4.420 nan 0.000 0.231 194 P C 0.365 177.569 177.300 -0.160 0.000 1.158 194 P CA 0.771 63.793 63.100 -0.129 0.000 0.763 194 P CB 0.327 31.967 31.700 -0.100 0.000 0.805 195 N N -1.008 117.526 118.700 -0.278 0.000 2.299 195 N HA 0.072 4.812 4.740 -0.000 0.000 0.187 195 N C 0.524 175.830 175.510 -0.339 0.000 1.099 195 N CA 0.146 52.991 53.050 -0.342 0.000 0.867 195 N CB 0.183 38.322 38.487 -0.579 0.000 0.974 195 N HN 0.252 nan 8.380 nan 0.000 0.477 196 L N 1.482 122.540 121.223 -0.275 0.000 2.439 196 L HA 0.183 4.523 4.340 -0.000 0.000 0.269 196 L C 0.558 177.408 176.870 -0.033 0.000 1.179 196 L CA -0.150 54.635 54.840 -0.092 0.000 0.828 196 L CB 0.762 42.863 42.059 0.069 0.000 1.106 196 L HN -0.133 nan 8.230 nan 0.000 0.467 197 L N 3.695 124.909 121.223 -0.014 0.000 2.375 197 L HA 0.356 4.696 4.340 -0.000 0.000 0.271 197 L C -0.269 176.496 176.870 -0.176 0.000 1.107 197 L CA -0.535 54.201 54.840 -0.173 0.000 0.806 197 L CB 1.286 43.153 42.059 -0.319 0.000 1.146 197 L HN 0.390 nan 8.230 nan 0.000 0.447 198 I N 3.113 123.527 120.570 -0.260 0.000 2.382 198 I HA 0.273 4.443 4.170 -0.000 0.000 0.285 198 I C -0.523 175.520 176.117 -0.124 0.000 1.007 198 I CA -0.289 60.979 61.300 -0.054 0.000 1.142 198 I CB 1.044 39.029 38.000 -0.025 0.000 1.289 198 I HN 0.289 nan 8.210 nan 0.000 0.453 199 F N 5.832 125.951 119.950 0.280 0.000 2.391 199 F HA 0.403 4.930 4.527 -0.000 0.000 0.359 199 F C 0.442 176.511 175.800 0.447 0.000 1.122 199 F CA -0.800 57.439 58.000 0.399 0.000 1.120 199 F CB 1.265 40.627 39.000 0.602 0.000 1.142 199 F HN 0.036 nan 8.300 nan 0.000 0.483 200 V N 3.869 124.111 119.914 0.547 0.000 2.357 200 V HA 0.265 4.385 4.120 -0.000 0.000 0.284 200 V C 0.086 176.623 176.094 0.739 0.000 1.018 200 V CA -0.979 61.689 62.300 0.612 0.000 0.841 200 V CB 1.100 33.195 31.823 0.453 0.000 0.991 200 V HN 0.706 nan 8.190 nan 0.000 0.437 201 E N 2.438 123.093 120.200 0.759 0.000 2.342 201 E HA 0.506 4.856 4.350 -0.000 0.000 0.257 201 E C 0.637 177.667 176.600 0.717 0.000 1.150 201 E CA -0.100 56.630 56.400 0.550 0.000 0.926 201 E CB 1.121 30.962 29.700 0.236 0.000 1.074 201 E HN 0.788 nan 8.360 nan 0.000 0.449 202 G N -0.182 108.897 108.800 0.465 0.000 2.525 202 G HA2 0.396 4.356 3.960 -0.000 0.000 0.287 202 G HA3 0.396 4.356 3.960 -0.000 0.000 0.287 202 G C 0.119 175.286 174.900 0.446 0.000 1.350 202 G CA -0.246 45.162 45.100 0.513 0.000 1.039 202 G HN 0.360 nan 8.290 nan 0.000 0.513 203 V N -3.002 117.195 119.914 0.472 0.000 4.263 203 V HA 0.526 4.646 4.120 -0.000 0.000 0.280 203 V C 1.287 177.584 176.094 0.338 0.000 1.327 203 V CA 0.173 62.688 62.300 0.358 0.000 0.863 203 V CB 0.823 32.910 31.823 0.439 0.000 1.289 203 V HN 0.738 nan 8.190 nan 0.000 0.450 204 Q N 0.095 120.082 119.800 0.311 0.000 2.462 204 Q HA 0.262 4.602 4.340 -0.000 0.000 0.224 204 Q C 0.511 176.709 176.000 0.330 0.000 0.911 204 Q CA 0.769 56.776 55.803 0.340 0.000 0.925 204 Q CB 0.775 29.692 28.738 0.297 0.000 1.063 204 Q HN 0.987 nan 8.270 nan 0.000 0.572 205 S N -0.682 115.194 115.700 0.294 0.000 2.536 205 S HA 0.562 5.032 4.470 -0.000 0.000 0.287 205 S C -1.472 173.329 174.600 0.335 0.000 1.101 205 S CA -0.732 57.634 58.200 0.277 0.000 0.950 205 S CB 1.610 64.927 63.200 0.196 0.000 1.056 205 S HN 0.303 nan 8.310 nan 0.000 0.481 206 Y N 1.613 122.007 120.300 0.158 0.000 2.396 206 Y HA 0.419 4.969 4.550 -0.000 0.000 0.332 206 Y C -0.443 175.521 175.900 0.106 0.000 1.034 206 Y CA -0.470 57.718 58.100 0.148 0.000 1.057 206 Y CB 1.172 39.717 38.460 0.142 0.000 1.220 206 Y HN 0.873 nan 8.280 nan 0.000 0.440 207 N N 4.068 122.598 118.700 -0.284 0.000 2.725 207 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 207 N C 0.856 176.348 175.510 -0.029 0.000 1.031 207 N CA 1.790 54.728 53.050 -0.185 0.000 0.720 207 N CB -1.157 37.229 38.487 -0.170 0.000 0.930 207 N HN 1.442 nan 8.380 nan 0.000 0.543 208 G N -1.091 107.711 108.800 0.004 0.000 2.168 208 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.263 208 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.263 208 G C -0.261 174.680 174.900 0.068 0.000 0.977 208 G CA 0.596 45.718 45.100 0.035 0.000 0.659 208 G HN 0.685 nan 8.290 nan 0.000 0.533 209 D N 0.381 120.841 120.400 0.100 0.000 2.256 209 D HA 0.642 5.282 4.640 -0.000 0.000 0.240 209 D C 0.056 176.463 176.300 0.179 0.000 1.062 209 D CA -0.099 53.977 54.000 0.126 0.000 0.832 209 D CB 1.080 41.950 40.800 0.116 0.000 1.135 209 D HN 0.036 nan 8.370 nan 0.000 0.484 210 S N 2.557 118.371 115.700 0.190 0.000 2.549 210 S HA 0.584 5.054 4.470 -0.000 0.000 0.297 210 S C -1.218 173.587 174.600 0.341 0.000 1.115 210 S CA -0.541 57.801 58.200 0.236 0.000 1.059 210 S CB 1.030 64.331 63.200 0.168 0.000 1.046 210 S HN 0.511 nan 8.310 nan 0.000 0.506 211 Y N -0.203 120.215 120.300 0.198 0.000 2.829 211 Y HA 0.520 5.070 4.550 -0.000 0.000 0.322 211 Y C -1.676 174.363 175.900 0.233 0.000 1.357 211 Y CA -1.940 56.299 58.100 0.231 0.000 1.081 211 Y CB 0.423 39.037 38.460 0.256 0.000 1.339 211 Y HN 0.763 nan 8.280 nan 0.000 0.469 212 W N 2.208 123.292 121.300 -0.361 0.000 2.209 212 W HA 0.060 4.720 4.660 -0.000 0.000 0.344 212 W C -0.495 176.086 176.519 0.103 0.000 1.285 212 W CA -0.039 57.181 57.345 -0.209 0.000 1.267 212 W CB 0.184 29.456 29.460 -0.313 0.000 1.167 212 W HN 0.277 nan 8.180 nan 0.000 0.574 213 W N 2.081 123.475 121.300 0.156 0.000 2.257 213 W HA 0.252 4.912 4.660 -0.000 0.000 0.337 213 W C 1.300 177.823 176.519 0.007 0.000 1.321 213 W CA 0.284 57.642 57.345 0.023 0.000 1.267 213 W CB -0.728 28.606 29.460 -0.210 0.000 1.187 213 W HN 0.808 nan 8.180 nan 0.000 0.565 214 G N 1.169 110.096 108.800 0.213 0.000 2.189 214 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.267 214 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.267 214 G C 0.974 175.928 174.900 0.089 0.000 0.975 214 G CA 0.508 45.602 45.100 -0.009 0.000 0.644 214 G HN 1.093 nan 8.290 nan 0.000 0.537 215 G N -0.693 108.303 108.800 0.326 0.000 3.044 215 G HA2 0.239 4.199 3.960 -0.000 0.000 0.223 215 G HA3 0.239 4.199 3.960 -0.000 0.000 0.223 215 G C 0.439 175.730 174.900 0.652 0.000 1.123 215 G CA 0.520 45.938 45.100 0.531 0.000 0.765 215 G HN 0.464 nan 8.290 nan 0.000 0.546 216 N N 1.186 120.197 118.700 0.518 0.000 2.469 216 N HA 0.258 4.998 4.740 -0.000 0.000 0.239 216 N C 0.276 175.873 175.510 0.145 0.000 1.053 216 N CA -0.181 53.078 53.050 0.349 0.000 0.937 216 N CB 0.888 39.595 38.487 0.367 0.000 1.163 216 N HN 0.026 nan 8.380 nan 0.000 0.509 217 L N 3.111 124.349 121.223 0.025 0.000 2.872 217 L HA 0.186 4.526 4.340 -0.000 0.000 0.245 217 L C 1.789 178.431 176.870 -0.380 0.000 1.211 217 L CA -0.039 54.626 54.840 -0.292 0.000 1.013 217 L CB 0.209 42.145 42.059 -0.204 0.000 1.326 217 L HN 0.437 nan 8.230 nan 0.000 0.525 218 Q N 0.337 119.945 119.800 -0.320 0.000 2.248 218 Q HA -0.157 4.183 4.340 -0.000 0.000 0.208 218 Q C 2.007 177.497 176.000 -0.851 0.000 0.984 218 Q CA 1.573 57.117 55.803 -0.432 0.000 0.875 218 Q CB -0.092 28.490 28.738 -0.260 0.000 0.910 218 Q HN 0.631 nan 8.270 nan 0.000 0.433 219 G N -0.424 107.566 108.800 -1.350 0.000 3.042 219 G HA2 0.185 4.145 3.960 -0.000 0.000 0.212 219 G HA3 0.185 4.145 3.960 -0.000 0.000 0.212 219 G C 1.274 175.857 174.900 -0.528 0.000 1.166 219 G CA 0.438 44.919 45.100 -1.031 0.000 0.767 219 G HN 0.332 nan 8.290 nan 0.000 0.546 220 A N 1.051 123.358 122.820 -0.856 0.000 1.933 220 A HA 0.142 4.462 4.320 -0.000 0.000 0.218 220 A C 2.598 180.148 177.584 -0.056 0.000 1.175 220 A CA 1.984 53.757 52.037 -0.441 0.000 0.628 220 A CB -0.787 17.680 19.000 -0.888 0.000 0.814 220 A HN 0.421 nan 8.150 nan 0.000 0.444 221 G N -1.022 107.757 108.800 -0.036 0.000 2.446 221 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 221 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 221 G C 1.650 176.546 174.900 -0.008 0.000 1.168 221 G CA 1.157 46.298 45.100 0.069 0.000 0.771 221 G HN 0.605 nan 8.290 nan 0.000 0.551 222 Q N -1.229 118.501 119.800 -0.116 0.000 2.302 222 Q HA 0.086 4.426 4.340 -0.000 0.000 0.202 222 Q C -0.099 175.635 176.000 -0.443 0.000 0.936 222 Q CA 0.329 55.934 55.803 -0.330 0.000 0.886 222 Q CB 0.240 28.667 28.738 -0.519 0.000 0.986 222 Q HN 0.537 nan 8.270 nan 0.000 0.487 223 Y N 1.353 121.823 120.300 0.283 0.000 2.748 223 Y HA 0.381 4.931 4.550 -0.000 0.000 0.359 223 Y C -2.296 173.912 175.900 0.513 0.000 1.030 223 Y CA -3.154 55.183 58.100 0.395 0.000 1.169 223 Y CB 0.826 39.609 38.460 0.538 0.000 1.127 223 Y HN 0.111 nan 8.280 nan 0.000 0.644 224 P HA 0.074 nan 4.420 nan 0.000 0.272 224 P C -0.122 177.405 177.300 0.379 0.000 1.223 224 P CA 0.011 63.373 63.100 0.437 0.000 0.784 224 P CB 2.169 34.036 31.700 0.278 0.000 0.923 225 V N 3.141 123.303 119.914 0.414 0.000 2.498 225 V HA 0.146 4.266 4.120 -0.000 0.000 0.279 225 V C 0.514 176.669 176.094 0.102 0.000 1.048 225 V CA -0.144 62.264 62.300 0.181 0.000 0.967 225 V CB 1.353 33.272 31.823 0.161 0.000 0.988 225 V HN 0.271 nan 8.190 nan 0.000 0.473 226 V N 7.011 126.945 119.914 0.033 0.000 2.409 226 V HA 0.454 4.574 4.120 -0.000 0.000 0.290 226 V C -0.142 175.936 176.094 -0.026 0.000 1.017 226 V CA -0.375 61.934 62.300 0.016 0.000 0.841 226 V CB 1.347 33.187 31.823 0.029 0.000 1.003 226 V HN 0.632 nan 8.190 nan 0.000 0.426 227 L N 3.021 124.221 121.223 -0.038 0.000 2.365 227 L HA 0.531 4.871 4.340 -0.000 0.000 0.267 227 L C 1.298 178.139 176.870 -0.048 0.000 1.033 227 L CA -0.531 54.274 54.840 -0.058 0.000 0.802 227 L CB 0.964 42.980 42.059 -0.071 0.000 1.267 227 L HN 0.504 nan 8.230 nan 0.000 0.457 228 N N -0.822 117.845 118.700 -0.056 0.000 2.396 228 N HA -0.025 4.715 4.740 -0.000 0.000 0.180 228 N C -0.462 175.021 175.510 -0.046 0.000 1.028 228 N CA 0.433 53.453 53.050 -0.049 0.000 0.893 228 N CB 0.285 38.739 38.487 -0.054 0.000 0.967 228 N HN 0.196 nan 8.380 nan 0.000 0.440 229 V N 2.378 122.262 119.914 -0.051 0.000 2.378 229 V HA 0.315 4.435 4.120 -0.000 0.000 0.288 229 V C -2.235 173.834 176.094 -0.042 0.000 1.016 229 V CA -1.852 60.419 62.300 -0.048 0.000 0.840 229 V CB 1.466 33.255 31.823 -0.058 0.000 0.994 229 V HN -0.071 nan 8.190 nan 0.000 0.431 230 P HA 0.218 nan 4.420 nan 0.000 0.269 230 P C 0.058 177.350 177.300 -0.014 0.000 1.215 230 P CA -0.016 63.071 63.100 -0.022 0.000 0.780 230 P CB 0.096 31.785 31.700 -0.018 0.000 0.898 231 N N 0.387 119.085 118.700 -0.004 0.000 2.758 231 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 231 N C 0.199 175.719 175.510 0.016 0.000 1.076 231 N CA 0.196 53.259 53.050 0.022 0.000 0.696 231 N CB -0.744 37.785 38.487 0.070 0.000 0.979 231 N HN 0.378 nan 8.380 nan 0.000 0.550 232 R N -0.633 119.845 120.500 -0.037 0.000 2.521 232 R HA 0.255 4.595 4.340 -0.000 0.000 0.289 232 R C -0.101 176.111 176.300 -0.147 0.000 0.936 232 R CA -0.258 55.798 56.100 -0.072 0.000 1.089 232 R CB 0.297 30.555 30.300 -0.071 0.000 1.348 232 R HN 0.290 nan 8.270 nan 0.000 0.536 233 L N 1.616 122.752 121.223 -0.145 0.000 2.276 233 L HA 0.390 4.730 4.340 -0.000 0.000 0.286 233 L C -0.742 175.981 176.870 -0.246 0.000 1.061 233 L CA -0.351 54.358 54.840 -0.219 0.000 0.807 233 L CB 1.464 43.382 42.059 -0.235 0.000 1.177 233 L HN -0.262 nan 8.230 nan 0.000 0.429 234 V N 5.857 125.610 119.914 -0.269 0.000 2.483 234 V HA 0.361 4.481 4.120 -0.000 0.000 0.297 234 V C -0.647 175.511 176.094 0.107 0.000 1.027 234 V CA -0.636 61.615 62.300 -0.081 0.000 0.855 234 V CB 1.200 32.956 31.823 -0.111 0.000 0.995 234 V HN 0.551 nan 8.190 nan 0.000 0.424 235 Y N 2.083 122.575 120.300 0.319 0.000 2.300 235 Y HA 0.591 5.141 4.550 -0.000 0.000 0.328 235 Y C 0.884 177.060 175.900 0.459 0.000 1.270 235 Y CA 0.207 58.526 58.100 0.363 0.000 1.352 235 Y CB 1.549 40.166 38.460 0.262 0.000 1.286 235 Y HN 0.630 nan 8.280 nan 0.000 0.536 236 S N 0.592 116.649 115.700 0.594 0.000 2.564 236 S HA 0.916 5.386 4.470 -0.000 0.000 0.274 236 S C -1.344 173.376 174.600 0.199 0.000 1.124 236 S CA -0.238 58.203 58.200 0.401 0.000 0.869 236 S CB 1.040 64.489 63.200 0.415 0.000 1.105 236 S HN 0.927 nan 8.310 nan 0.000 0.472 237 A N 2.471 125.276 122.820 -0.026 0.000 2.569 237 A HA 0.835 5.155 4.320 -0.000 0.000 0.290 237 A C -1.508 176.042 177.584 -0.056 0.000 1.136 237 A CA -0.638 51.323 52.037 -0.127 0.000 0.710 237 A CB 1.176 19.863 19.000 -0.522 0.000 1.303 237 A HN 0.943 nan 8.150 nan 0.000 0.413 238 H N -0.651 118.303 119.070 -0.194 0.000 2.747 238 H HA 0.619 5.175 4.556 -0.000 0.000 0.371 238 H C -1.711 173.506 175.328 -0.185 0.000 1.161 238 H CA -0.553 55.358 56.048 -0.228 0.000 1.167 238 H CB 2.398 32.104 29.762 -0.094 0.000 1.732 238 H HN 0.746 nan 8.280 nan 0.000 0.544 239 D N 0.923 121.174 120.400 -0.247 0.000 2.886 239 D HA 0.298 4.938 4.640 -0.000 0.000 0.216 239 D C -1.698 174.311 176.300 -0.484 0.000 1.256 239 D CA -0.206 53.668 54.000 -0.210 0.000 0.844 239 D CB 1.628 42.631 40.800 0.339 0.000 1.669 239 D HN 0.304 nan 8.370 nan 0.000 0.513 240 Y N 0.872 120.581 120.300 -0.984 0.000 2.705 240 Y HA 0.816 5.366 4.550 -0.000 0.000 0.332 240 Y C 0.331 175.736 175.900 -0.825 0.000 1.157 240 Y CA -0.634 56.889 58.100 -0.962 0.000 1.091 240 Y CB 1.802 39.446 38.460 -1.361 0.000 1.301 240 Y HN 0.516 nan 8.280 nan 0.000 0.488 241 A N -0.483 121.838 122.820 -0.832 0.000 2.793 241 A HA 0.449 4.769 4.320 -0.000 0.000 0.236 241 A C 1.021 178.215 177.584 -0.651 0.000 1.242 241 A CA 0.168 51.666 52.037 -0.898 0.000 0.885 241 A CB -0.271 17.891 19.000 -1.395 0.000 1.436 241 A HN 0.851 nan 8.150 nan 0.000 0.483 242 T N -1.499 112.450 114.554 -1.008 0.000 2.929 242 T HA -0.144 4.206 4.350 -0.000 0.000 0.271 242 T C 1.680 176.147 174.700 -0.389 0.000 1.085 242 T CA 2.144 63.837 62.100 -0.678 0.000 1.125 242 T CB -0.815 67.626 68.868 -0.711 0.000 0.874 242 T HN 1.187 nan 8.240 nan 0.000 0.494 243 S N 0.271 115.773 115.700 -0.330 0.000 2.474 243 S HA 0.023 4.493 4.470 -0.000 0.000 0.235 243 S C 1.802 176.283 174.600 -0.199 0.000 0.997 243 S CA 0.576 58.645 58.200 -0.218 0.000 0.949 243 S CB -0.515 62.590 63.200 -0.158 0.000 0.766 243 S HN 0.406 nan 8.310 nan 0.000 0.517 244 V N -1.148 118.637 119.914 -0.215 0.000 2.627 244 V HA 0.381 4.501 4.120 -0.000 0.000 0.239 244 V C 0.032 176.124 176.094 -0.003 0.000 1.077 244 V CA 0.607 62.785 62.300 -0.204 0.000 1.103 244 V CB -0.089 31.472 31.823 -0.437 0.000 0.802 244 V HN 0.650 nan 8.190 nan 0.000 0.482 245 Y N 0.150 120.426 120.300 -0.041 0.000 2.333 245 Y HA 0.416 4.966 4.550 -0.000 0.000 0.319 245 Y C -2.977 172.846 175.900 -0.128 0.000 1.200 245 Y CA -2.022 56.036 58.100 -0.069 0.000 1.084 245 Y CB 1.999 40.418 38.460 -0.068 0.000 1.268 245 Y HN 0.052 nan 8.280 nan 0.000 0.422 246 P HA 0.065 nan 4.420 nan 0.000 0.244 246 P C -0.747 176.206 177.300 -0.579 0.000 1.723 246 P CA 0.298 63.024 63.100 -0.624 0.000 1.110 246 P CB 0.064 31.413 31.700 -0.586 0.000 1.972 247 Q N 0.575 120.155 119.800 -0.366 0.000 2.428 247 Q HA -0.007 4.332 4.340 -0.000 0.000 0.276 247 Q C 1.682 177.290 176.000 -0.653 0.000 1.059 247 Q CA 0.795 56.166 55.803 -0.720 0.000 0.923 247 Q CB 0.223 27.977 28.738 -1.641 0.000 1.283 247 Q HN 0.369 nan 8.270 nan 0.000 0.447 248 T N -2.458 111.760 114.554 -0.560 0.000 2.881 248 T HA -0.160 4.190 4.350 -0.000 0.000 0.270 248 T C 1.343 175.930 174.700 -0.187 0.000 1.068 248 T CA 1.342 63.276 62.100 -0.278 0.000 1.131 248 T CB -0.401 68.397 68.868 -0.117 0.000 0.871 248 T HN 0.767 nan 8.240 nan 0.000 0.479 249 W N 0.261 121.475 121.300 -0.144 0.000 2.538 249 W HA 0.306 4.966 4.660 -0.000 0.000 0.254 249 W C 0.925 177.300 176.519 -0.240 0.000 1.249 249 W CA -0.685 56.547 57.345 -0.190 0.000 1.253 249 W CB -1.204 28.114 29.460 -0.238 0.000 1.130 249 W HN 0.078 nan 8.180 nan 0.000 0.618 250 F N 1.098 120.916 119.950 -0.220 0.000 2.748 250 F HA 0.032 4.559 4.527 -0.000 0.000 0.299 250 F C 1.782 177.339 175.800 -0.405 0.000 1.154 250 F CA 0.948 58.666 58.000 -0.469 0.000 1.446 250 F CB -0.325 38.359 39.000 -0.526 0.000 1.112 250 F HN -0.133 nan 8.300 nan 0.000 0.584 251 S N -1.939 113.720 115.700 -0.068 0.000 2.539 251 S HA 0.009 4.478 4.470 -0.000 0.000 0.221 251 S C 0.254 174.865 174.600 0.019 0.000 0.987 251 S CA -0.370 57.804 58.200 -0.043 0.000 0.929 251 S CB -0.086 63.079 63.200 -0.058 0.000 0.832 251 S HN 0.155 nan 8.310 nan 0.000 0.492 252 D N 3.381 123.824 120.400 0.072 0.000 2.425 252 D HA 0.078 4.718 4.640 -0.000 0.000 0.247 252 D C -1.438 174.941 176.300 0.131 0.000 1.147 252 D CA -1.540 52.522 54.000 0.103 0.000 0.879 252 D CB 1.409 42.291 40.800 0.137 0.000 1.179 252 D HN 0.048 nan 8.370 nan 0.000 0.456 253 P HA -0.115 nan 4.420 nan 0.000 0.225 253 P C 0.929 178.297 177.300 0.115 0.000 1.148 253 P CA 0.972 64.129 63.100 0.095 0.000 0.779 253 P CB 0.004 31.740 31.700 0.060 0.000 0.780 254 T N -4.973 109.649 114.554 0.113 0.000 3.100 254 T HA 0.041 4.391 4.350 -0.000 0.000 0.253 254 T C 0.524 175.291 174.700 0.112 0.000 1.118 254 T CA -0.585 61.566 62.100 0.086 0.000 1.058 254 T CB -1.040 67.852 68.868 0.039 0.000 0.953 254 T HN -0.110 nan 8.240 nan 0.000 0.515 255 F N 5.036 125.012 119.950 0.044 0.000 2.635 255 F HA 0.171 4.698 4.527 -0.000 0.000 0.379 255 F C -1.193 174.661 175.800 0.089 0.000 1.094 255 F CA -1.824 56.220 58.000 0.073 0.000 1.300 255 F CB 0.863 39.940 39.000 0.128 0.000 1.035 255 F HN -0.008 nan 8.300 nan 0.000 0.581 256 P HA 0.023 nan 4.420 nan 0.000 0.261 256 P C 0.086 177.131 177.300 -0.424 0.000 1.352 256 P CA 0.303 62.813 63.100 -0.985 0.000 0.891 256 P CB 0.072 31.217 31.700 -0.924 0.000 1.383 257 N N 1.411 119.984 118.700 -0.211 0.000 2.443 257 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 257 N C 1.386 176.798 175.510 -0.164 0.000 1.037 257 N CA 1.132 54.098 53.050 -0.140 0.000 0.896 257 N CB -0.507 37.940 38.487 -0.066 0.000 0.959 257 N HN 0.597 nan 8.380 nan 0.000 0.442 258 N N -0.153 118.446 118.700 -0.168 0.000 2.416 258 N HA -0.018 4.722 4.740 -0.000 0.000 0.177 258 N C 1.482 176.758 175.510 -0.390 0.000 1.036 258 N CA 0.224 53.161 53.050 -0.189 0.000 0.901 258 N CB 0.016 38.461 38.487 -0.070 0.000 0.976 258 N HN -0.085 nan 8.380 nan 0.000 0.444 259 M N 1.016 120.284 119.600 -0.554 0.000 2.080 259 M HA -0.017 4.463 4.480 -0.000 0.000 0.260 259 M C -0.588 174.917 176.300 -1.326 0.000 1.068 259 M CA 1.139 55.759 55.300 -1.133 0.000 1.109 259 M CB -2.203 29.585 32.600 -1.352 0.000 1.342 259 M HN 0.084 nan 8.290 nan 0.000 0.405 260 P HA -0.077 nan 4.420 nan 0.000 0.219 260 P C 1.531 178.632 177.300 -0.331 0.000 1.146 260 P CA 1.707 64.594 63.100 -0.355 0.000 0.808 260 P CB -0.326 31.350 31.700 -0.040 0.000 0.779 261 G N -0.331 108.256 108.800 -0.356 0.000 2.402 261 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 261 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 261 G C 1.470 176.144 174.900 -0.377 0.000 1.162 261 G CA 0.477 45.407 45.100 -0.285 0.000 0.777 261 G HN 0.230 nan 8.290 nan 0.000 0.539 262 I N -0.587 119.640 120.570 -0.571 0.000 2.252 262 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 262 I C 2.646 178.394 176.117 -0.615 0.000 1.102 262 I CA 0.722 61.627 61.300 -0.659 0.000 1.385 262 I CB -0.247 37.183 38.000 -0.950 0.000 1.064 262 I HN 0.187 nan 8.210 nan 0.000 0.414 263 W N 1.363 122.249 121.300 -0.690 0.000 2.381 263 W HA -0.104 4.556 4.660 -0.000 0.000 0.301 263 W C 2.532 178.454 176.519 -0.995 0.000 1.205 263 W CA 0.606 57.271 57.345 -1.132 0.000 1.285 263 W CB -1.489 27.042 29.460 -1.549 0.000 1.133 263 W HN 0.210 nan 8.180 nan 0.000 0.521 264 N N 0.564 119.089 118.700 -0.293 0.000 2.120 264 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 264 N C 1.725 177.217 175.510 -0.030 0.000 1.024 264 N CA 1.515 54.532 53.050 -0.055 0.000 0.852 264 N CB -0.672 37.837 38.487 0.035 0.000 1.003 264 N HN 0.235 nan 8.380 nan 0.000 0.424 265 K N 0.804 121.107 120.400 -0.161 0.000 2.057 265 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 265 K C 1.343 177.881 176.600 -0.103 0.000 1.050 265 K CA 0.996 57.185 56.287 -0.162 0.000 0.935 265 K CB 0.096 32.463 32.500 -0.223 0.000 0.715 265 K HN 0.167 nan 8.250 nan 0.000 0.439 266 N N -0.738 117.838 118.700 -0.207 0.000 2.368 266 N HA -0.058 4.682 4.740 -0.000 0.000 0.176 266 N C 1.266 176.894 175.510 0.195 0.000 1.021 266 N CA 1.413 54.398 53.050 -0.110 0.000 0.888 266 N CB 0.315 38.516 38.487 -0.477 0.000 0.995 266 N HN 0.533 nan 8.380 nan 0.000 0.437 267 W N -1.713 119.637 121.300 0.084 0.000 3.184 267 W HA 0.373 5.032 4.660 -0.000 0.000 0.182 267 W C 1.478 178.059 176.519 0.103 0.000 0.992 267 W CA 0.299 57.676 57.345 0.052 0.000 1.342 267 W CB -0.768 28.750 29.460 0.097 0.000 0.673 267 W HN -0.197 nan 8.180 nan 0.000 0.830 268 G N 3.072 111.824 108.800 -0.080 0.000 2.476 268 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.218 268 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.218 268 G C 1.431 176.490 174.900 0.264 0.000 1.164 268 G CA 2.387 47.605 45.100 0.195 0.000 0.768 268 G HN 0.481 nan 8.290 nan 0.000 0.560 269 Y N 0.544 120.910 120.300 0.112 0.000 2.446 269 Y HA 0.025 4.575 4.550 -0.000 0.000 0.287 269 Y C 2.155 178.116 175.900 0.102 0.000 1.159 269 Y CA 0.906 59.054 58.100 0.080 0.000 1.297 269 Y CB -0.441 38.017 38.460 -0.003 0.000 0.974 269 Y HN 0.161 nan 8.280 nan 0.000 0.557 270 L N -1.293 119.547 121.223 -0.639 0.000 2.179 270 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 270 L C 2.283 179.131 176.870 -0.037 0.000 1.096 270 L CA 1.099 55.685 54.840 -0.425 0.000 0.779 270 L CB -0.454 41.368 42.059 -0.395 0.000 0.922 270 L HN 0.356 nan 8.230 nan 0.000 0.443 271 F N 0.900 120.821 119.950 -0.047 0.000 2.147 271 F HA -0.097 4.430 4.527 -0.000 0.000 0.291 271 F C 2.364 178.095 175.800 -0.115 0.000 1.093 271 F CA 1.176 59.105 58.000 -0.120 0.000 1.263 271 F CB -0.156 38.623 39.000 -0.369 0.000 1.036 271 F HN 0.045 nan 8.300 nan 0.000 0.481 272 N N 0.693 119.467 118.700 0.124 0.000 2.061 272 N HA -0.232 4.508 4.740 -0.000 0.000 0.193 272 N C 1.513 176.989 175.510 -0.056 0.000 1.030 272 N CA 1.780 54.858 53.050 0.046 0.000 0.856 272 N CB -0.768 37.803 38.487 0.140 0.000 1.023 272 N HN 0.520 nan 8.380 nan 0.000 0.424 273 Q N 0.303 120.096 119.800 -0.011 0.000 2.415 273 Q HA 0.068 4.408 4.340 -0.000 0.000 0.206 273 Q C -0.401 175.557 176.000 -0.071 0.000 0.946 273 Q CA -0.234 55.563 55.803 -0.011 0.000 0.951 273 Q CB -0.221 28.559 28.738 0.070 0.000 1.026 273 Q HN 0.335 nan 8.270 nan 0.000 0.510 274 N N -0.035 118.562 118.700 -0.171 0.000 2.714 274 N HA -0.217 4.523 4.740 -0.000 0.000 0.253 274 N C 0.031 175.484 175.510 -0.095 0.000 1.024 274 N CA 0.173 53.097 53.050 -0.210 0.000 0.726 274 N CB -0.827 37.544 38.487 -0.193 0.000 0.908 274 N HN 0.351 nan 8.380 nan 0.000 0.542 275 I N -1.314 119.228 120.570 -0.047 0.000 2.628 275 I HA 0.246 4.416 4.170 -0.000 0.000 0.255 275 I C 1.105 177.266 176.117 0.073 0.000 1.119 275 I CA 0.993 62.310 61.300 0.029 0.000 1.448 275 I CB 0.037 38.069 38.000 0.054 0.000 1.133 275 I HN 0.434 nan 8.210 nan 0.000 0.438 276 A N -0.247 122.629 122.820 0.094 0.000 2.586 276 A HA 0.577 4.897 4.320 -0.000 0.000 0.291 276 A C -2.802 174.881 177.584 0.164 0.000 1.062 276 A CA -0.909 51.204 52.037 0.127 0.000 0.666 276 A CB 0.348 19.470 19.000 0.205 0.000 1.281 276 A HN -0.220 nan 8.150 nan 0.000 0.421 277 P HA 0.395 nan 4.420 nan 0.000 0.269 277 P C -0.828 176.700 177.300 0.380 0.000 1.209 277 P CA -0.036 63.208 63.100 0.239 0.000 0.776 277 P CB 0.734 32.537 31.700 0.172 0.000 0.876 278 V N 2.996 123.198 119.914 0.480 0.000 2.588 278 V HA 0.426 4.545 4.120 -0.000 0.000 0.304 278 V C -1.153 175.336 176.094 0.658 0.000 1.042 278 V CA -0.387 62.275 62.300 0.603 0.000 0.877 278 V CB 1.794 34.066 31.823 0.750 0.000 0.996 278 V HN 0.592 nan 8.190 nan 0.000 0.425 279 W N 6.682 128.215 121.300 0.389 0.000 2.411 279 W HA 0.650 5.310 4.660 0.000 0.000 0.317 279 W C -1.244 175.374 176.519 0.165 0.000 1.030 279 W CA -1.540 55.995 57.345 0.318 0.000 1.239 279 W CB 1.623 31.319 29.460 0.393 0.000 1.304 279 W HN 0.451 nan 8.180 nan 0.000 0.437 280 L N 7.430 128.631 121.223 -0.038 0.000 2.356 280 L HA 0.418 4.758 4.340 -0.000 0.000 0.282 280 L C 1.363 177.923 176.870 -0.516 0.000 1.132 280 L CA 0.503 55.083 54.840 -0.434 0.000 0.923 280 L CB 0.419 42.126 42.059 -0.586 0.000 1.278 280 L HN 0.790 nan 8.230 nan 0.000 0.436 281 G N 3.534 111.778 108.800 -0.926 0.000 2.598 281 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.215 281 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.215 281 G C 0.366 174.967 174.900 -0.499 0.000 1.131 281 G CA 0.212 44.650 45.100 -1.103 0.000 0.785 281 G HN 0.577 nan 8.290 nan 0.000 0.539 282 E N -1.213 118.670 120.200 -0.528 0.000 2.352 282 E HA 0.510 4.860 4.350 -0.000 0.000 0.280 282 E C -1.685 174.699 176.600 -0.360 0.000 0.930 282 E CA -0.865 55.284 56.400 -0.419 0.000 0.765 282 E CB 2.490 31.707 29.700 -0.805 0.000 1.219 282 E HN 0.149 nan 8.360 nan 0.000 0.434 283 F N -0.403 119.121 119.950 -0.709 0.000 2.704 283 F HA 0.759 5.286 4.527 -0.000 0.000 0.312 283 F C -0.763 174.661 175.800 -0.627 0.000 1.108 283 F CA -0.565 56.977 58.000 -0.763 0.000 1.005 283 F CB 0.867 39.703 39.000 -0.272 0.000 1.277 283 F HN 0.559 nan 8.300 nan 0.000 0.445 284 G N 0.299 108.870 108.800 -0.382 0.000 2.451 284 G HA2 0.704 4.664 3.960 -0.000 0.000 0.292 284 G HA3 0.704 4.664 3.960 -0.000 0.000 0.292 284 G C -1.673 173.297 174.900 0.116 0.000 1.427 284 G CA -0.189 44.681 45.100 -0.382 0.000 0.792 284 G HN 1.649 nan 8.290 nan 0.000 0.498 285 T N -2.268 112.361 114.554 0.126 0.000 2.843 285 T HA 0.479 4.829 4.350 -0.000 0.000 0.337 285 T C 1.136 175.883 174.700 0.078 0.000 1.754 285 T CA 1.129 63.292 62.100 0.105 0.000 1.052 285 T CB 0.818 69.794 68.868 0.180 0.000 1.588 285 T HN 1.626 nan 8.240 nan 0.000 0.493 286 T N 1.270 115.836 114.554 0.020 0.000 3.088 286 T HA 0.237 4.587 4.350 -0.000 0.000 0.259 286 T C 1.606 176.307 174.700 0.001 0.000 1.122 286 T CA 0.733 62.836 62.100 0.005 0.000 1.095 286 T CB -0.603 68.253 68.868 -0.021 0.000 0.930 286 T HN 0.874 nan 8.240 nan 0.000 0.508 287 L N 0.064 121.291 121.223 0.008 0.000 3.843 287 L HA -0.240 4.099 4.340 -0.000 0.000 0.411 287 L C 1.636 178.510 176.870 0.008 0.000 1.205 287 L CA 0.310 55.150 54.840 0.000 0.000 0.945 287 L CB -1.558 40.468 42.059 -0.055 0.000 1.929 287 L HN 0.350 nan 8.230 nan 0.000 0.934 288 Q N -0.102 119.693 119.800 -0.008 0.000 2.096 288 Q HA 0.023 4.363 4.340 -0.000 0.000 0.197 288 Q C 1.309 177.305 176.000 -0.006 0.000 0.964 288 Q CA 1.491 57.286 55.803 -0.013 0.000 0.838 288 Q CB 0.322 29.040 28.738 -0.034 0.000 0.906 288 Q HN 0.767 nan 8.270 nan 0.000 0.444 289 S N -1.101 114.589 115.700 -0.015 0.000 2.651 289 S HA 0.269 4.739 4.470 -0.000 0.000 0.291 289 S C 0.923 175.551 174.600 0.047 0.000 1.141 289 S CA -0.553 57.642 58.200 -0.008 0.000 1.027 289 S CB 1.691 64.853 63.200 -0.063 0.000 1.043 289 S HN -0.004 nan 8.310 nan 0.000 0.530 290 T N 2.040 116.633 114.554 0.065 0.000 2.833 290 T HA -0.079 4.271 4.350 -0.000 0.000 0.269 290 T C 1.758 176.573 174.700 0.192 0.000 1.054 290 T CA 2.017 64.192 62.100 0.124 0.000 1.135 290 T CB -0.779 68.155 68.868 0.109 0.000 0.869 290 T HN 0.827 nan 8.240 nan 0.000 0.466 291 T N 1.930 116.568 114.554 0.140 0.000 2.746 291 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 291 T C 1.623 176.529 174.700 0.343 0.000 1.039 291 T CA 1.296 63.519 62.100 0.206 0.000 1.142 291 T CB -0.418 68.401 68.868 -0.083 0.000 0.866 291 T HN 0.321 nan 8.240 nan 0.000 0.444 292 D N 1.126 121.633 120.400 0.178 0.000 2.178 292 D HA -0.043 4.597 4.640 -0.000 0.000 0.202 292 D C 2.417 178.988 176.300 0.451 0.000 0.974 292 D CA 0.841 55.013 54.000 0.286 0.000 0.841 292 D CB -0.263 40.583 40.800 0.076 0.000 0.953 292 D HN 0.479 nan 8.370 nan 0.000 0.478 293 Q N -0.233 119.751 119.800 0.307 0.000 2.020 293 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 293 Q C 2.105 178.350 176.000 0.407 0.000 0.982 293 Q CA 1.529 57.515 55.803 0.305 0.000 0.838 293 Q CB -0.206 28.698 28.738 0.277 0.000 0.899 293 Q HN 0.191 nan 8.270 nan 0.000 0.423 294 T N 0.252 115.053 114.554 0.411 0.000 2.788 294 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 294 T C 1.047 176.007 174.700 0.434 0.000 1.044 294 T CA 1.261 63.590 62.100 0.382 0.000 1.139 294 T CB -0.353 68.759 68.868 0.408 0.000 0.867 294 T HN 0.500 nan 8.240 nan 0.000 0.454 295 W N 1.467 123.042 121.300 0.459 0.000 2.355 295 W HA -0.040 4.620 4.660 -0.000 0.000 0.309 295 W C 1.803 178.575 176.519 0.421 0.000 1.206 295 W CA 0.423 58.099 57.345 0.551 0.000 1.284 295 W CB -0.691 29.213 29.460 0.741 0.000 1.145 295 W HN 0.123 nan 8.180 nan 0.000 0.502 296 L N 1.958 123.278 121.223 0.161 0.000 2.056 296 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 296 L C 2.616 179.475 176.870 -0.018 0.000 1.078 296 L CA 2.414 57.133 54.840 -0.201 0.000 0.749 296 L CB -1.275 40.788 42.059 0.006 0.000 0.901 296 L HN 0.116 nan 8.230 nan 0.000 0.433 297 K N -1.458 119.061 120.400 0.198 0.000 2.057 297 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 297 K C 1.814 178.447 176.600 0.054 0.000 1.049 297 K CA 1.918 58.300 56.287 0.158 0.000 0.931 297 K CB -0.148 32.462 32.500 0.183 0.000 0.714 297 K HN 0.375 nan 8.250 nan 0.000 0.440 298 T N 2.101 116.696 114.554 0.069 0.000 2.737 298 T HA -0.151 4.199 4.350 -0.000 0.000 0.265 298 T C 1.733 176.456 174.700 0.039 0.000 1.038 298 T CA 1.220 63.374 62.100 0.091 0.000 1.144 298 T CB -0.233 68.722 68.868 0.146 0.000 0.866 298 T HN 0.161 nan 8.240 nan 0.000 0.434 299 L N 1.502 122.622 121.223 -0.172 0.000 2.012 299 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 299 L C 2.464 179.108 176.870 -0.378 0.000 1.073 299 L CA 1.502 56.006 54.840 -0.559 0.000 0.748 299 L CB -0.871 40.629 42.059 -0.932 0.000 0.891 299 L HN 0.069 nan 8.230 nan 0.000 0.431 300 V N -0.356 119.397 119.914 -0.270 0.000 2.380 300 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 300 V C 2.702 178.718 176.094 -0.130 0.000 1.063 300 V CA 1.780 63.948 62.300 -0.219 0.000 1.055 300 V CB -0.662 31.077 31.823 -0.140 0.000 0.657 300 V HN 0.552 nan 8.190 nan 0.000 0.455 301 Q N -1.273 118.493 119.800 -0.056 0.000 2.083 301 Q HA -0.174 4.166 4.340 -0.000 0.000 0.198 301 Q C 2.078 178.090 176.000 0.020 0.000 0.969 301 Q CA 1.775 57.582 55.803 0.008 0.000 0.838 301 Q CB -0.503 28.264 28.738 0.047 0.000 0.900 301 Q HN 0.806 nan 8.270 nan 0.000 0.436 302 Y N 0.905 121.126 120.300 -0.133 0.000 2.274 302 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 302 Y C 1.778 177.561 175.900 -0.194 0.000 1.145 302 Y CA 1.012 59.022 58.100 -0.151 0.000 1.203 302 Y CB -0.098 38.225 38.460 -0.229 0.000 0.984 302 Y HN 0.024 nan 8.280 nan 0.000 0.533 303 L N 0.350 121.483 121.223 -0.150 0.000 2.551 303 L HA -0.032 4.308 4.340 -0.000 0.000 0.228 303 L C 0.091 176.961 176.870 -0.001 0.000 1.153 303 L CA 0.562 55.340 54.840 -0.103 0.000 0.851 303 L CB -0.428 41.510 42.059 -0.201 0.000 0.959 303 L HN 0.132 nan 8.230 nan 0.000 0.451 304 R N -1.628 118.817 120.500 -0.090 0.000 1.761 304 R HA -0.099 4.241 4.340 -0.000 0.000 0.392 304 R C -2.543 173.837 176.300 0.134 0.000 1.218 304 R CA -0.453 55.585 56.100 -0.103 0.000 0.940 304 R CB -1.392 28.613 30.300 -0.492 0.000 2.917 304 R HN -0.021 nan 8.270 nan 0.000 0.491 305 P HA -0.023 nan 4.420 nan 0.000 0.265 305 P C 0.659 178.093 177.300 0.223 0.000 1.193 305 P CA 0.104 63.311 63.100 0.177 0.000 0.765 305 P CB 0.725 32.504 31.700 0.132 0.000 0.823 306 T N 2.095 116.741 114.554 0.154 0.000 2.720 306 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 306 T C 1.802 176.543 174.700 0.068 0.000 1.037 306 T CA 1.904 64.081 62.100 0.128 0.000 1.144 306 T CB -0.630 68.299 68.868 0.101 0.000 0.864 306 T HN 0.459 nan 8.240 nan 0.000 0.444 307 A N 0.998 123.837 122.820 0.031 0.000 1.986 307 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 307 A C 2.250 179.786 177.584 -0.080 0.000 1.171 307 A CA 1.770 53.795 52.037 -0.020 0.000 0.640 307 A CB -0.523 18.463 19.000 -0.024 0.000 0.811 307 A HN 0.496 nan 8.150 nan 0.000 0.451 308 Q N -2.695 117.020 119.800 -0.142 0.000 2.259 308 Q HA 0.101 4.441 4.340 -0.000 0.000 0.201 308 Q C 0.878 176.546 176.000 -0.554 0.000 0.938 308 Q CA 1.131 56.671 55.803 -0.438 0.000 0.872 308 Q CB 0.111 28.395 28.738 -0.756 0.000 0.971 308 Q HN 0.850 nan 8.270 nan 0.000 0.494 309 Y N -1.495 118.820 120.300 0.025 0.000 2.500 309 Y HA 0.396 4.946 4.550 -0.000 0.000 0.246 309 Y C 1.330 177.252 175.900 0.036 0.000 1.146 309 Y CA -0.130 57.990 58.100 0.034 0.000 1.230 309 Y CB 0.494 38.981 38.460 0.046 0.000 1.214 309 Y HN 0.124 nan 8.280 nan 0.000 0.526 310 G N 1.907 110.797 108.800 0.150 0.000 2.634 310 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.309 310 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.309 310 G C 1.262 176.235 174.900 0.120 0.000 1.265 310 G CA 0.716 45.877 45.100 0.102 0.000 0.998 310 G HN 0.656 nan 8.290 nan 0.000 0.551 311 A N -0.176 122.694 122.820 0.083 0.000 2.251 311 A HA 0.438 4.758 4.320 -0.000 0.000 0.209 311 A C 1.222 178.866 177.584 0.100 0.000 1.187 311 A CA 1.565 53.646 52.037 0.073 0.000 0.823 311 A CB -0.073 18.935 19.000 0.013 0.000 0.846 311 A HN 0.734 nan 8.150 nan 0.000 0.486 312 D N 0.940 121.424 120.400 0.139 0.000 2.943 312 D HA 0.333 4.973 4.640 -0.000 0.000 0.249 312 D C 0.202 176.662 176.300 0.267 0.000 1.231 312 D CA 0.469 54.583 54.000 0.190 0.000 0.979 312 D CB -0.212 40.683 40.800 0.158 0.000 1.053 312 D HN 0.330 nan 8.370 nan 0.000 0.504 313 S N -0.879 114.905 115.700 0.140 0.000 2.776 313 S HA 0.534 5.004 4.470 -0.000 0.000 0.292 313 S C -0.386 173.991 174.600 -0.371 0.000 1.187 313 S CA -1.013 57.046 58.200 -0.236 0.000 0.834 313 S CB 0.364 63.551 63.200 -0.020 0.000 1.199 313 S HN 0.034 nan 8.310 nan 0.000 0.514 314 F N 2.085 121.827 119.950 -0.345 0.000 2.429 314 F HA 0.384 4.911 4.527 -0.000 0.000 0.348 314 F C 1.203 177.126 175.800 0.204 0.000 1.109 314 F CA -0.244 57.697 58.000 -0.098 0.000 1.232 314 F CB 0.663 39.607 39.000 -0.093 0.000 1.157 314 F HN 0.333 nan 8.300 nan 0.000 0.564 315 Q N 3.818 123.917 119.800 0.499 0.000 2.306 315 Q HA 0.253 4.593 4.340 -0.000 0.000 0.241 315 Q C -0.544 175.911 176.000 0.758 0.000 0.948 315 Q CA -0.265 55.836 55.803 0.497 0.000 0.886 315 Q CB 1.752 30.740 28.738 0.417 0.000 1.227 315 Q HN 0.817 nan 8.270 nan 0.000 0.457 316 W N -0.441 121.193 121.300 0.556 0.000 3.296 316 W HA 0.538 5.198 4.660 -0.000 0.000 0.314 316 W C -1.582 175.328 176.519 0.651 0.000 1.238 316 W CA -0.977 56.689 57.345 0.536 0.000 1.193 316 W CB 0.773 30.415 29.460 0.303 0.000 1.383 316 W HN 0.525 nan 8.180 nan 0.000 0.545 317 T N 0.434 115.507 114.554 0.865 0.000 3.011 317 T HA 0.439 4.789 4.350 -0.000 0.000 0.303 317 T C -1.284 173.851 174.700 0.724 0.000 0.997 317 T CA -0.342 62.140 62.100 0.636 0.000 1.007 317 T CB 1.939 71.139 68.868 0.553 0.000 1.017 317 T HN 0.367 nan 8.240 nan 0.000 0.443 318 F N 3.275 123.519 119.950 0.490 0.000 2.410 318 F HA 0.597 5.124 4.527 -0.000 0.000 0.334 318 F C -0.133 175.709 175.800 0.070 0.000 1.134 318 F CA -0.711 57.311 58.000 0.037 0.000 1.227 318 F CB 0.744 39.758 39.000 0.024 0.000 1.194 318 F HN 0.709 nan 8.300 nan 0.000 0.571 319 W N 6.624 127.445 121.300 -0.798 0.000 2.424 319 W HA 0.510 5.170 4.660 -0.000 0.000 0.318 319 W C -1.467 174.738 176.519 -0.524 0.000 1.016 319 W CA -0.552 56.557 57.345 -0.393 0.000 1.268 319 W CB 1.319 30.633 29.460 -0.243 0.000 1.297 319 W HN 0.689 nan 8.180 nan 0.000 0.428 320 S N 4.170 119.647 115.700 -0.371 0.000 2.705 320 S HA 0.339 4.809 4.470 -0.000 0.000 0.280 320 S C 0.231 174.757 174.600 -0.123 0.000 1.174 320 S CA -0.812 57.114 58.200 -0.456 0.000 0.823 320 S CB 1.881 64.487 63.200 -0.990 0.000 1.162 320 S HN 0.715 nan 8.310 nan 0.000 0.487 321 W N 1.854 122.958 121.300 -0.328 0.000 2.378 321 W HA -0.012 4.648 4.660 -0.000 0.000 0.313 321 W C -0.416 175.850 176.519 -0.421 0.000 1.197 321 W CA 1.129 58.262 57.345 -0.353 0.000 1.304 321 W CB -0.470 28.738 29.460 -0.420 0.000 1.148 321 W HN 0.704 nan 8.180 nan 0.000 0.494 322 N N 2.132 120.582 118.700 -0.417 0.000 2.412 322 N HA -0.067 4.673 4.740 -0.000 0.000 0.254 322 N C -1.558 173.578 175.510 -0.624 0.000 1.232 322 N CA -0.164 52.474 53.050 -0.686 0.000 0.880 322 N CB 0.053 38.142 38.487 -0.664 0.000 1.076 322 N HN 0.101 nan 8.380 nan 0.000 0.458 323 P HA -0.043 nan 4.420 nan 0.000 0.230 323 P C -0.284 176.908 177.300 -0.180 0.000 1.168 323 P CA 0.716 63.506 63.100 -0.517 0.000 0.793 323 P CB 0.135 31.414 31.700 -0.703 0.000 0.851 324 D N 0.292 120.669 120.400 -0.039 0.000 2.982 324 D HA 0.045 4.685 4.640 -0.000 0.000 0.238 324 D C -0.337 176.211 176.300 0.415 0.000 1.168 324 D CA -0.261 53.889 54.000 0.251 0.000 0.947 324 D CB -0.777 40.311 40.800 0.480 0.000 1.147 324 D HN -0.104 nan 8.370 nan 0.000 0.450 325 S N -0.535 115.356 115.700 0.319 0.000 2.718 325 S HA 0.517 4.987 4.470 -0.000 0.000 0.294 325 S C 1.490 176.204 174.600 0.190 0.000 1.157 325 S CA -0.292 58.136 58.200 0.379 0.000 1.121 325 S CB 0.807 64.312 63.200 0.508 0.000 1.015 325 S HN 0.296 nan 8.310 nan 0.000 0.479 326 G N 3.877 112.756 108.800 0.132 0.000 2.808 326 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.225 326 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.225 326 G C 0.602 175.507 174.900 0.009 0.000 1.210 326 G CA 1.819 46.950 45.100 0.052 0.000 0.777 326 G HN 0.833 nan 8.290 nan 0.000 0.640 327 D N -1.051 119.332 120.400 -0.029 0.000 2.427 327 D HA 0.200 4.840 4.640 -0.000 0.000 0.224 327 D C 1.539 177.808 176.300 -0.053 0.000 1.157 327 D CA 1.002 54.960 54.000 -0.070 0.000 0.828 327 D CB 0.131 40.849 40.800 -0.136 0.000 0.974 327 D HN 0.467 nan 8.370 nan 0.000 0.498 328 T N -4.953 109.616 114.554 0.026 0.000 3.105 328 T HA 0.463 4.813 4.350 -0.000 0.000 0.257 328 T C 1.307 176.047 174.700 0.068 0.000 0.949 328 T CA 0.276 62.420 62.100 0.074 0.000 0.959 328 T CB 0.223 69.223 68.868 0.220 0.000 1.205 328 T HN 0.445 nan 8.240 nan 0.000 0.496 329 G N 0.618 109.457 108.800 0.065 0.000 2.553 329 G HA2 0.326 4.286 3.960 -0.000 0.000 0.242 329 G HA3 0.326 4.286 3.960 -0.000 0.000 0.242 329 G C 0.110 175.002 174.900 -0.013 0.000 1.277 329 G CA -0.323 44.781 45.100 0.007 0.000 0.910 329 G HN 1.608 nan 8.290 nan 0.000 0.576 330 G N -3.161 105.592 108.800 -0.079 0.000 2.634 330 G HA2 0.638 4.598 3.960 -0.000 0.000 0.309 330 G HA3 0.638 4.598 3.960 -0.000 0.000 0.309 330 G C 0.574 175.408 174.900 -0.110 0.000 1.299 330 G CA 0.302 45.336 45.100 -0.111 0.000 0.798 330 G HN 0.864 nan 8.290 nan 0.000 0.490 331 I N -0.020 120.444 120.570 -0.177 0.000 2.400 331 I HA 0.241 4.411 4.170 -0.000 0.000 0.248 331 I C 1.321 177.188 176.117 -0.417 0.000 1.109 331 I CA 0.869 62.057 61.300 -0.186 0.000 1.425 331 I CB -0.843 37.133 38.000 -0.040 0.000 1.094 331 I HN 0.133 nan 8.210 nan 0.000 0.425 332 L N 0.860 121.614 121.223 -0.782 0.000 2.418 332 L HA 0.159 4.499 4.340 -0.000 0.000 0.265 332 L C 0.757 177.277 176.870 -0.584 0.000 1.143 332 L CA -0.097 54.257 54.840 -0.811 0.000 0.809 332 L CB 0.847 42.186 42.059 -1.200 0.000 1.124 332 L HN 0.030 nan 8.230 nan 0.000 0.456 333 K N 0.459 120.603 120.400 -0.426 0.000 2.362 333 K HA 0.092 4.412 4.320 -0.000 0.000 0.245 333 K C 0.408 176.781 176.600 -0.378 0.000 1.040 333 K CA -0.851 55.243 56.287 -0.320 0.000 0.961 333 K CB 0.512 32.899 32.500 -0.188 0.000 1.252 333 K HN 0.463 nan 8.250 nan 0.000 0.503 334 D N 1.580 121.836 120.400 -0.240 0.000 2.271 334 D HA -0.165 4.475 4.640 -0.000 0.000 0.207 334 D C 0.873 177.142 176.300 -0.052 0.000 0.983 334 D CA 1.434 55.334 54.000 -0.166 0.000 0.878 334 D CB -0.184 40.582 40.800 -0.057 0.000 0.920 334 D HN 0.524 nan 8.370 nan 0.000 0.479 335 D N -2.440 117.933 120.400 -0.046 0.000 2.340 335 D HA -0.080 4.560 4.640 -0.000 0.000 0.220 335 D C 0.121 176.539 176.300 0.196 0.000 1.039 335 D CA -0.261 53.793 54.000 0.090 0.000 0.866 335 D CB -0.604 40.222 40.800 0.043 0.000 0.913 335 D HN 0.152 nan 8.370 nan 0.000 0.523 336 W N -0.271 120.967 121.300 -0.104 0.000 5.121 336 W HA -0.267 4.393 4.660 -0.000 0.000 0.372 336 W C 1.257 177.673 176.519 -0.173 0.000 1.394 336 W CA 0.816 58.053 57.345 -0.179 0.000 0.885 336 W CB -2.027 27.356 29.460 -0.129 0.000 2.520 336 W HN 0.365 nan 8.180 nan 0.000 1.455 337 Q N -2.206 117.572 119.800 -0.038 0.000 2.399 337 Q HA 0.100 4.439 4.340 -0.000 0.000 0.181 337 Q C 0.881 176.834 176.000 -0.078 0.000 0.699 337 Q CA 0.873 56.661 55.803 -0.025 0.000 0.910 337 Q CB 0.212 28.966 28.738 0.028 0.000 1.256 337 Q HN -0.037 nan 8.270 nan 0.000 0.414 338 T N 1.692 116.193 114.554 -0.089 0.000 2.901 338 T HA 0.349 4.699 4.350 -0.000 0.000 0.301 338 T C -0.368 174.245 174.700 -0.144 0.000 1.012 338 T CA -0.120 61.928 62.100 -0.086 0.000 1.135 338 T CB 1.097 69.924 68.868 -0.067 0.000 0.936 338 T HN 0.119 nan 8.240 nan 0.000 0.539 339 V N 3.212 123.064 119.914 -0.102 0.000 2.567 339 V HA 0.174 4.294 4.120 -0.000 0.000 0.289 339 V C 0.694 176.737 176.094 -0.085 0.000 1.049 339 V CA -0.693 61.539 62.300 -0.113 0.000 0.969 339 V CB 1.552 33.358 31.823 -0.030 0.000 0.995 339 V HN 0.812 nan 8.190 nan 0.000 0.471 340 D N 2.953 123.295 120.400 -0.096 0.000 2.517 340 D HA 0.043 4.683 4.640 -0.000 0.000 0.220 340 D C 1.569 177.862 176.300 -0.011 0.000 1.158 340 D CA 0.302 54.269 54.000 -0.056 0.000 0.992 340 D CB 0.864 41.624 40.800 -0.066 0.000 1.058 340 D HN 0.788 nan 8.370 nan 0.000 0.516 341 T N -0.666 113.888 114.554 -0.000 0.000 2.778 341 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 341 T C 1.935 176.661 174.700 0.043 0.000 1.050 341 T CA 1.103 63.215 62.100 0.020 0.000 1.137 341 T CB -0.272 68.604 68.868 0.013 0.000 0.860 341 T HN 0.146 nan 8.240 nan 0.000 0.468 342 V N 1.549 121.498 119.914 0.058 0.000 2.307 342 V HA -0.071 4.049 4.120 -0.000 0.000 0.245 342 V C 2.841 179.062 176.094 0.213 0.000 1.045 342 V CA 1.978 64.350 62.300 0.121 0.000 1.024 342 V CB -0.636 31.259 31.823 0.120 0.000 0.651 342 V HN 0.512 nan 8.190 nan 0.000 0.449 343 K N 0.067 120.530 120.400 0.106 0.000 2.057 343 K HA -0.241 4.079 4.320 -0.000 0.000 0.206 343 K C 1.925 178.534 176.600 0.015 0.000 1.050 343 K CA 1.885 58.191 56.287 0.032 0.000 0.935 343 K CB -0.248 32.237 32.500 -0.024 0.000 0.715 343 K HN 0.494 nan 8.250 nan 0.000 0.439 344 D N -0.469 119.943 120.400 0.020 0.000 2.178 344 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 344 D C 1.715 178.033 176.300 0.029 0.000 0.980 344 D CA 1.398 55.413 54.000 0.025 0.000 0.842 344 D CB -0.197 40.649 40.800 0.076 0.000 0.948 344 D HN 0.366 nan 8.370 nan 0.000 0.472 345 G N -1.014 107.827 108.800 0.068 0.000 2.422 345 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 345 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 345 G C 1.246 176.154 174.900 0.014 0.000 1.146 345 G CA 0.709 45.826 45.100 0.028 0.000 0.769 345 G HN 0.318 nan 8.290 nan 0.000 0.547 346 Y N 0.586 120.836 120.300 -0.084 0.000 2.315 346 Y HA 0.003 4.553 4.550 -0.000 0.000 0.288 346 Y C 2.530 178.340 175.900 -0.149 0.000 1.154 346 Y CA 0.885 58.927 58.100 -0.096 0.000 1.229 346 Y CB -0.087 38.323 38.460 -0.084 0.000 0.980 346 Y HN 0.112 nan 8.280 nan 0.000 0.540 347 L N -1.426 119.772 121.223 -0.042 0.000 2.591 347 L HA 0.121 4.461 4.340 -0.000 0.000 0.228 347 L C 2.411 179.227 176.870 -0.089 0.000 1.133 347 L CA 0.390 55.131 54.840 -0.165 0.000 0.880 347 L CB -0.607 41.302 42.059 -0.250 0.000 1.033 347 L HN 0.102 nan 8.230 nan 0.000 0.450 348 A N 1.440 124.227 122.820 -0.054 0.000 1.917 348 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 348 A C 0.061 177.637 177.584 -0.014 0.000 1.182 348 A CA 1.675 53.691 52.037 -0.036 0.000 0.633 348 A CB -1.638 17.335 19.000 -0.044 0.000 0.819 348 A HN 0.293 nan 8.150 nan 0.000 0.448 349 P HA -0.096 nan 4.420 nan 0.000 0.222 349 P C 1.097 178.418 177.300 0.035 0.000 1.147 349 P CA 1.107 64.204 63.100 -0.006 0.000 0.790 349 P CB -0.121 31.564 31.700 -0.023 0.000 0.780 350 I N -5.681 114.910 120.570 0.033 0.000 3.976 350 I HA 0.263 4.433 4.170 -0.000 0.000 0.337 350 I C 0.237 176.639 176.117 0.475 0.000 1.359 350 I CA -0.465 60.933 61.300 0.163 0.000 1.098 350 I CB -0.108 37.848 38.000 -0.074 0.000 1.027 350 I HN -0.285 nan 8.210 nan 0.000 0.394 351 K N 1.499 122.101 120.400 0.337 0.000 2.202 351 K HA 0.375 4.694 4.320 -0.000 0.000 0.264 351 K C 0.251 176.928 176.600 0.128 0.000 1.010 351 K CA -0.147 56.314 56.287 0.291 0.000 0.940 351 K CB 1.526 34.077 32.500 0.084 0.000 0.983 351 K HN 0.191 nan 8.250 nan 0.000 0.475 352 S N 0.044 115.757 115.700 0.021 0.000 2.841 352 S HA 0.418 4.888 4.470 -0.000 0.000 0.274 352 S C -0.756 173.758 174.600 -0.142 0.000 1.044 352 S CA -0.709 57.466 58.200 -0.043 0.000 0.952 352 S CB 0.721 63.891 63.200 -0.050 0.000 1.331 352 S HN 0.634 nan 8.310 nan 0.000 0.610 353 S N 1.093 116.667 115.700 -0.209 0.000 2.651 353 S HA 0.622 5.092 4.470 -0.000 0.000 0.291 353 S C -0.264 174.050 174.600 -0.478 0.000 1.141 353 S CA -0.825 57.222 58.200 -0.254 0.000 1.027 353 S CB 0.441 63.543 63.200 -0.164 0.000 1.043 353 S HN 0.549 nan 8.310 nan 0.000 0.530 354 I N 2.145 122.496 120.570 -0.365 0.000 2.634 354 I HA 0.211 4.381 4.170 -0.000 0.000 0.284 354 I C 0.132 176.030 176.117 -0.364 0.000 1.124 354 I CA -0.345 60.715 61.300 -0.400 0.000 1.417 354 I CB -0.442 37.444 38.000 -0.190 0.000 1.396 354 I HN 0.592 nan 8.210 nan 0.000 0.571 355 F N 3.175 123.128 119.950 0.004 0.000 2.352 355 F HA 0.235 4.762 4.527 -0.000 0.000 0.304 355 F C 1.020 176.824 175.800 0.006 0.000 1.215 355 F CA -0.550 57.464 58.000 0.024 0.000 1.121 355 F CB 0.048 39.108 39.000 0.099 0.000 1.329 355 F HN 0.366 nan 8.300 nan 0.000 0.528 356 D N 0.766 121.314 120.400 0.247 0.000 2.341 356 D HA 0.239 4.879 4.640 -0.000 0.000 0.245 356 D C -2.212 174.139 176.300 0.084 0.000 1.106 356 D CA -1.180 52.889 54.000 0.114 0.000 0.905 356 D CB 0.285 41.138 40.800 0.088 0.000 1.202 356 D HN 0.052 nan 8.370 nan 0.000 0.426 357 P HA 0.054 nan 4.420 nan 0.000 0.271 357 P C -0.380 176.912 177.300 -0.013 0.000 1.238 357 P CA -0.133 62.963 63.100 -0.007 0.000 0.794 357 P CB 0.675 32.359 31.700 -0.027 0.000 0.959 358 V N 0.000 119.891 119.914 -0.039 0.000 2.409 358 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 358 V CA 0.000 62.268 62.300 -0.053 0.000 1.235 358 V CB 0.000 31.771 31.823 -0.086 0.000 1.184 358 V HN 0.000 nan 8.190 nan 0.000 0.556