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 1ckj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELRXXXVGN RYRLGRKIGS GSFGDIYLGT DIAAGEEVAI KLECVKTKHP DATA SEQUENCE QLHIESKIYK MMQGGVGIPT IRWCGAEGDY NVMVMELLGP SLEDLFNFCS DATA SEQUENCE RKFSLKTVLL LADQMISRIE YIHSKNFIHR DVKPDNFLMG XXLGKKGNLV DATA SEQUENCE YIIDFGLAKK YRDARTHQHI PYRENKNLTG TARYASINTH LGIEQSRRDD DATA SEQUENCE LESLGYVLMY FNLGSLPWQG LKAATKRQKY ERISEKKMST PIEVLCKGYP DATA SEQUENCE SEFATYLNFC RSLRFDDKPD YSYLRQLFRN LFHRQGFSYD YVFDWNMLKF DATA SEQUENCE G 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 E N 0.661 120.861 120.200 0.001 0.000 2.349 2 E HA 0.543 4.892 4.350 -0.001 0.000 0.265 2 E C -1.377 175.224 176.600 0.002 0.000 1.064 2 E CA -0.586 55.815 56.400 0.001 0.000 0.886 2 E CB 1.172 30.870 29.700 -0.003 0.000 1.036 2 E HN 0.455 nan 8.360 nan 0.000 0.413 3 L N 4.196 125.421 121.223 0.004 0.000 2.265 3 L HA 0.423 4.762 4.340 -0.001 0.000 0.289 3 L C -0.665 176.206 176.870 0.001 0.000 1.033 3 L CA 0.254 55.096 54.840 0.003 0.000 0.814 3 L CB 0.602 42.662 42.059 0.001 0.000 1.203 3 L HN 0.579 nan 8.230 nan 0.000 0.423 9 G N 3.842 112.716 108.800 0.124 0.000 4.026 9 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.309 9 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.309 9 G C 0.412 175.247 174.900 -0.109 0.000 1.411 9 G CA 1.740 46.812 45.100 -0.047 0.000 1.037 9 G HN 1.103 nan 8.290 nan 0.000 0.687 10 N N -1.859 116.707 118.700 -0.224 0.000 2.425 10 N HA 0.040 4.780 4.740 -0.001 0.000 0.317 10 N C 1.525 176.877 175.510 -0.263 0.000 0.662 10 N CA 0.361 53.295 53.050 -0.193 0.000 0.791 10 N CB 0.119 38.488 38.487 -0.196 0.000 2.252 10 N HN 0.427 nan 8.380 nan 0.000 1.331 11 R N 0.353 120.575 120.500 -0.464 0.000 2.240 11 R HA 0.167 4.507 4.340 -0.001 0.000 0.203 11 R C -0.424 175.480 176.300 -0.660 0.000 1.011 11 R CA 0.612 56.353 56.100 -0.597 0.000 1.007 11 R CB -1.122 28.699 30.300 -0.800 0.000 0.911 11 R HN 0.257 nan 8.270 nan 0.000 0.468 12 Y N 1.776 121.977 120.300 -0.164 0.000 2.594 12 Y HA 0.346 4.895 4.550 -0.001 0.000 0.342 12 Y C 0.336 176.197 175.900 -0.066 0.000 1.010 12 Y CA -1.577 56.460 58.100 -0.105 0.000 1.270 12 Y CB 0.373 38.777 38.460 -0.093 0.000 1.125 12 Y HN -0.093 nan 8.280 nan 0.000 0.513 13 R N 3.212 123.742 120.500 0.051 0.000 2.404 13 R HA 0.193 4.533 4.340 -0.001 0.000 0.315 13 R C -0.414 175.917 176.300 0.053 0.000 1.032 13 R CA -0.475 55.643 56.100 0.029 0.000 0.992 13 R CB 0.178 30.482 30.300 0.007 0.000 0.959 13 R HN 0.655 nan 8.270 nan 0.000 0.428 14 L N 3.814 125.057 121.223 0.033 0.000 2.464 14 L HA 0.384 4.724 4.340 -0.001 0.000 0.264 14 L C 0.547 177.445 176.870 0.046 0.000 1.199 14 L CA 1.055 55.908 54.840 0.022 0.000 0.818 14 L CB 1.298 43.334 42.059 -0.038 0.000 1.102 14 L HN 0.823 nan 8.230 nan 0.000 0.473 15 G N 2.278 111.132 108.800 0.090 0.000 2.976 15 G HA2 0.374 4.334 3.960 -0.001 0.000 0.276 15 G HA3 0.374 4.334 3.960 -0.001 0.000 0.276 15 G C -1.205 173.785 174.900 0.150 0.000 1.207 15 G CA -0.921 44.235 45.100 0.093 0.000 0.803 15 G HN 0.721 nan 8.290 nan 0.000 0.572 16 R N 0.595 121.143 120.500 0.080 0.000 2.734 16 R HA 0.263 4.602 4.340 -0.001 0.000 0.266 16 R C 0.293 176.571 176.300 -0.037 0.000 1.044 16 R CA -0.079 56.041 56.100 0.035 0.000 1.128 16 R CB 0.444 30.740 30.300 -0.007 0.000 1.010 16 R HN 0.376 nan 8.270 nan 0.000 0.461 17 K N 6.105 126.391 120.400 -0.189 0.000 2.250 17 K HA 0.086 4.405 4.320 -0.001 0.000 0.285 17 K C 0.876 177.303 176.600 -0.288 0.000 1.097 17 K CA -0.225 55.746 56.287 -0.526 0.000 0.913 17 K CB 0.109 32.236 32.500 -0.623 0.000 1.179 17 K HN 0.764 nan 8.250 nan 0.000 0.462 18 I N 0.389 120.820 120.570 -0.232 0.000 3.251 18 I HA 0.263 4.433 4.170 -0.001 0.000 0.277 18 I C 0.672 176.707 176.117 -0.138 0.000 1.268 18 I CA -0.073 61.141 61.300 -0.144 0.000 1.449 18 I CB 0.149 38.088 38.000 -0.102 0.000 1.083 18 I HN 0.629 nan 8.210 nan 0.000 0.464 19 G N 0.213 108.907 108.800 -0.177 0.000 2.317 19 G HA2 0.371 4.331 3.960 -0.001 0.000 0.293 19 G HA3 0.371 4.331 3.960 -0.001 0.000 0.293 19 G C -1.711 173.112 174.900 -0.128 0.000 1.287 19 G CA 0.033 45.056 45.100 -0.128 0.000 0.850 19 G HN 0.151 nan 8.290 nan 0.000 0.515 20 S N -1.659 113.994 115.700 -0.079 0.000 2.546 20 S HA 0.864 5.334 4.470 -0.001 0.000 0.274 20 S C 0.257 174.833 174.600 -0.040 0.000 1.121 20 S CA 0.657 58.826 58.200 -0.051 0.000 0.887 20 S CB 1.408 64.588 63.200 -0.033 0.000 1.094 20 S HN 1.946 nan 8.310 nan 0.000 0.474 21 G N 1.251 110.033 108.800 -0.030 0.000 3.262 21 G HA2 0.487 4.446 3.960 -0.001 0.000 0.229 21 G HA3 0.487 4.446 3.960 -0.001 0.000 0.229 21 G C 0.639 175.509 174.900 -0.050 0.000 1.280 21 G CA -0.112 44.953 45.100 -0.060 0.000 0.951 21 G HN 0.661 nan 8.290 nan 0.000 0.589 22 S N -0.260 115.358 115.700 -0.136 0.000 2.338 22 S HA -0.018 4.452 4.470 -0.001 0.000 0.218 22 S C 1.509 176.171 174.600 0.102 0.000 1.032 22 S CA 1.191 59.318 58.200 -0.122 0.000 0.999 22 S CB -0.320 62.647 63.200 -0.389 0.000 0.905 22 S HN 0.324 nan 8.310 nan 0.000 0.439 23 F N 2.192 122.150 119.950 0.013 0.000 2.697 23 F HA 0.457 4.983 4.527 -0.000 0.000 0.297 23 F C 1.494 177.320 175.800 0.043 0.000 1.203 23 F CA -0.263 57.754 58.000 0.028 0.000 1.421 23 F CB -1.088 37.928 39.000 0.026 0.000 1.033 23 F HN 0.336 nan 8.300 nan 0.000 0.512 24 G N -0.452 108.468 108.800 0.200 0.000 2.265 24 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.246 24 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.246 24 G C -1.389 173.570 174.900 0.098 0.000 1.299 24 G CA -0.962 44.227 45.100 0.148 0.000 1.117 24 G HN 0.038 nan 8.290 nan 0.000 0.485 25 D N 0.144 120.613 120.400 0.114 0.000 2.277 25 D HA 0.592 5.232 4.640 -0.001 0.000 0.250 25 D C -0.208 176.145 176.300 0.089 0.000 1.032 25 D CA -0.069 53.967 54.000 0.060 0.000 0.947 25 D CB 2.136 42.969 40.800 0.055 0.000 1.159 25 D HN 0.414 nan 8.370 nan 0.000 0.460 26 I N 1.457 122.003 120.570 -0.040 0.000 2.389 26 I HA 0.218 4.388 4.170 -0.001 0.000 0.288 26 I C -0.970 175.084 176.117 -0.104 0.000 0.999 26 I CA -0.743 60.554 61.300 -0.004 0.000 1.129 26 I CB 0.785 38.757 38.000 -0.047 0.000 1.288 26 I HN 0.169 nan 8.210 nan 0.000 0.444 27 Y N 5.342 125.604 120.300 -0.064 0.000 2.487 27 Y HA 0.507 5.057 4.550 -0.000 0.000 0.337 27 Y C -0.027 175.840 175.900 -0.056 0.000 1.076 27 Y CA -0.820 57.244 58.100 -0.059 0.000 1.115 27 Y CB 1.700 40.120 38.460 -0.067 0.000 1.235 27 Y HN 0.402 nan 8.280 nan 0.000 0.468 28 L N 2.055 123.334 121.223 0.093 0.000 2.326 28 L HA 0.721 5.061 4.340 -0.001 0.000 0.278 28 L C 0.220 177.130 176.870 0.067 0.000 1.092 28 L CA 0.142 55.006 54.840 0.040 0.000 0.810 28 L CB 0.395 42.460 42.059 0.010 0.000 1.153 28 L HN 0.856 nan 8.230 nan 0.000 0.439 29 G N 1.938 110.764 108.800 0.043 0.000 2.725 29 G HA2 0.633 4.593 3.960 -0.001 0.000 0.288 29 G HA3 0.633 4.593 3.960 -0.001 0.000 0.288 29 G C -1.528 173.415 174.900 0.071 0.000 1.399 29 G CA -0.346 44.791 45.100 0.063 0.000 0.859 29 G HN 0.434 nan 8.290 nan 0.000 0.479 30 T N 0.683 115.301 114.554 0.105 0.000 2.928 30 T HA 0.313 4.662 4.350 -0.001 0.000 0.296 30 T C -1.307 173.468 174.700 0.125 0.000 1.000 30 T CA -0.484 61.671 62.100 0.092 0.000 0.989 30 T CB 1.784 70.673 68.868 0.035 0.000 1.005 30 T HN 0.488 nan 8.240 nan 0.000 0.442 31 D N 3.405 123.885 120.400 0.133 0.000 2.470 31 D HA 0.067 4.706 4.640 -0.001 0.000 0.226 31 D C 1.140 177.376 176.300 -0.107 0.000 1.196 31 D CA -0.483 53.499 54.000 -0.030 0.000 0.979 31 D CB 0.391 41.247 40.800 0.093 0.000 1.059 31 D HN 0.347 nan 8.370 nan 0.000 0.515 32 I N 4.051 124.535 120.570 -0.144 0.000 2.264 32 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 32 I C 1.935 177.980 176.117 -0.120 0.000 1.111 32 I CA 1.319 62.552 61.300 -0.111 0.000 1.382 32 I CB -0.119 37.817 38.000 -0.106 0.000 1.060 32 I HN 0.411 nan 8.210 nan 0.000 0.418 33 A N -0.639 122.076 122.820 -0.176 0.000 2.252 33 A HA 0.497 4.817 4.320 -0.001 0.000 0.207 33 A C 1.810 179.328 177.584 -0.110 0.000 1.194 33 A CA 1.010 52.958 52.037 -0.149 0.000 0.809 33 A CB -0.784 18.099 19.000 -0.195 0.000 0.814 33 A HN 0.546 nan 8.150 nan 0.000 0.482 34 A N -3.009 119.757 122.820 -0.090 0.000 2.710 34 A HA 0.463 4.783 4.320 -0.001 0.000 0.212 34 A C 1.482 179.048 177.584 -0.030 0.000 1.358 34 A CA 0.878 52.885 52.037 -0.051 0.000 1.048 34 A CB -0.576 18.402 19.000 -0.038 0.000 1.345 34 A HN 1.806 nan 8.150 nan 0.000 0.583 35 G N 0.400 109.179 108.800 -0.034 0.000 2.283 35 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.280 35 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.280 35 G C -0.092 174.806 174.900 -0.004 0.000 1.029 35 G CA 0.821 45.910 45.100 -0.019 0.000 0.840 35 G HN 0.866 nan 8.290 nan 0.000 0.505 36 E N 0.183 120.389 120.200 0.009 0.000 2.158 36 E HA 0.400 4.750 4.350 -0.001 0.000 0.271 36 E C 0.084 176.704 176.600 0.033 0.000 0.911 36 E CA -0.695 55.718 56.400 0.021 0.000 0.767 36 E CB 0.763 30.483 29.700 0.032 0.000 1.120 36 E HN 0.477 nan 8.360 nan 0.000 0.405 37 E N 2.570 122.777 120.200 0.013 0.000 2.290 37 E HA 0.180 4.530 4.350 -0.001 0.000 0.277 37 E C -0.060 176.540 176.600 0.001 0.000 1.035 37 E CA -0.284 56.121 56.400 0.009 0.000 0.873 37 E CB 1.295 30.990 29.700 -0.009 0.000 1.029 37 E HN 0.382 nan 8.360 nan 0.000 0.419 38 V N -0.747 119.171 119.914 0.006 0.000 3.145 38 V HA 0.909 5.029 4.120 -0.001 0.000 0.311 38 V C -0.818 175.244 176.094 -0.054 0.000 1.238 38 V CA -1.142 61.137 62.300 -0.035 0.000 1.066 38 V CB 1.776 33.570 31.823 -0.049 0.000 1.144 38 V HN 0.600 nan 8.190 nan 0.000 0.465 39 A N 1.344 124.111 122.820 -0.089 0.000 2.319 39 A HA 0.881 5.200 4.320 -0.001 0.000 0.310 39 A C -0.688 176.843 177.584 -0.087 0.000 1.152 39 A CA -0.608 51.384 52.037 -0.074 0.000 0.783 39 A CB 0.459 19.406 19.000 -0.088 0.000 1.184 39 A HN 0.851 nan 8.150 nan 0.000 0.474 40 I N 1.696 122.242 120.570 -0.039 0.000 2.377 40 I HA 0.450 4.620 4.170 -0.001 0.000 0.293 40 I C 0.119 176.249 176.117 0.022 0.000 0.987 40 I CA -0.522 60.752 61.300 -0.043 0.000 1.185 40 I CB 1.885 39.862 38.000 -0.037 0.000 1.341 40 I HN 0.634 nan 8.210 nan 0.000 0.455 41 K N 7.239 127.645 120.400 0.009 0.000 2.376 41 K HA 0.681 5.001 4.320 -0.001 0.000 0.257 41 K C -1.743 174.881 176.600 0.040 0.000 0.939 41 K CA -0.702 55.617 56.287 0.053 0.000 0.809 41 K CB 1.450 33.978 32.500 0.047 0.000 1.121 41 K HN 0.563 nan 8.250 nan 0.000 0.425 42 L N 1.078 122.319 121.223 0.029 0.000 2.409 42 L HA 0.571 4.910 4.340 -0.001 0.000 0.272 42 L C -0.674 176.241 176.870 0.075 0.000 0.980 42 L CA -0.651 54.177 54.840 -0.019 0.000 0.826 42 L CB 1.684 43.584 42.059 -0.265 0.000 1.268 42 L HN 0.608 nan 8.230 nan 0.000 0.407 43 E N 2.170 122.474 120.200 0.172 0.000 2.191 43 E HA 0.303 4.653 4.350 -0.001 0.000 0.278 43 E C -0.890 175.889 176.600 0.299 0.000 0.972 43 E CA -0.861 55.662 56.400 0.205 0.000 0.804 43 E CB 1.672 31.450 29.700 0.129 0.000 1.110 43 E HN 0.926 nan 8.360 nan 0.000 0.394 44 C N 6.234 125.696 119.300 0.270 0.000 2.665 44 C HA -0.011 4.449 4.460 -0.001 0.000 0.397 44 C C 2.115 177.110 174.990 0.009 0.000 1.395 44 C CA -0.276 58.816 59.018 0.123 0.000 1.462 44 C CB -1.894 25.891 27.740 0.075 0.000 2.323 44 C HN 0.831 nan 8.230 nan 0.000 0.617 45 V N 4.527 124.417 119.914 -0.039 0.000 2.308 45 V HA -0.269 3.851 4.120 -0.001 0.000 0.251 45 V C 1.476 177.550 176.094 -0.033 0.000 1.055 45 V CA 2.380 64.656 62.300 -0.039 0.000 1.105 45 V CB -0.376 31.397 31.823 -0.083 0.000 0.785 45 V HN 0.864 nan 8.190 nan 0.000 0.479 46 K N -0.441 119.926 120.400 -0.054 0.000 2.419 46 K HA 0.331 4.651 4.320 -0.001 0.000 0.244 46 K C 0.422 176.991 176.600 -0.053 0.000 1.045 46 K CA 0.686 56.946 56.287 -0.045 0.000 1.004 46 K CB 1.119 33.593 32.500 -0.044 0.000 1.376 46 K HN 0.469 nan 8.250 nan 0.000 0.460 47 T N 2.053 116.573 114.554 -0.056 0.000 2.896 47 T HA 0.080 4.430 4.350 -0.001 0.000 0.238 47 T C 0.354 174.977 174.700 -0.128 0.000 1.045 47 T CA 1.560 63.613 62.100 -0.077 0.000 1.248 47 T CB 0.183 69.010 68.868 -0.070 0.000 0.955 47 T HN 0.587 nan 8.240 nan 0.000 0.416 48 K N -1.485 118.798 120.400 -0.195 0.000 2.803 48 K HA 0.200 4.519 4.320 -0.001 0.000 0.166 48 K C -0.289 176.205 176.600 -0.176 0.000 1.975 48 K CA -0.165 55.952 56.287 -0.282 0.000 1.390 48 K CB 0.108 32.282 32.500 -0.544 0.000 2.217 48 K HN 0.312 nan 8.250 nan 0.000 0.591 49 H N 2.770 121.820 119.070 -0.034 0.000 2.541 49 H HA 0.342 4.898 4.556 -0.001 0.000 0.246 49 H C -2.561 172.691 175.328 -0.126 0.000 1.341 49 H CA -2.480 53.532 56.048 -0.060 0.000 1.469 49 H CB 0.671 30.399 29.762 -0.057 0.000 1.472 49 H HN 0.076 nan 8.280 nan 0.000 0.503 50 P HA 0.017 nan 4.420 nan 0.000 0.252 50 P C 0.691 177.854 177.300 -0.228 0.000 1.694 50 P CA -0.013 63.051 63.100 -0.060 0.000 1.163 50 P CB 0.533 32.271 31.700 0.063 0.000 1.934 51 Q N 0.663 120.123 119.800 -0.568 0.000 2.435 51 Q HA -0.003 4.337 4.340 -0.001 0.000 0.207 51 Q C 1.783 177.138 176.000 -1.074 0.000 0.956 51 Q CA 0.377 55.586 55.803 -0.990 0.000 0.917 51 Q CB -0.072 27.807 28.738 -1.432 0.000 0.997 51 Q HN 0.458 nan 8.270 nan 0.000 0.497 52 L N 0.820 121.631 121.223 -0.686 0.000 2.131 52 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 52 L C 2.224 179.089 176.870 -0.008 0.000 1.092 52 L CA 1.717 56.507 54.840 -0.083 0.000 0.759 52 L CB -0.196 41.913 42.059 0.084 0.000 0.903 52 L HN 0.348 nan 8.230 nan 0.000 0.435 53 H N -2.192 116.867 119.070 -0.019 0.000 2.521 53 H HA -0.054 4.502 4.556 -0.001 0.000 0.286 53 H C 1.864 177.214 175.328 0.036 0.000 1.034 53 H CA 1.527 57.577 56.048 0.002 0.000 1.278 53 H CB -0.534 29.211 29.762 -0.029 0.000 1.386 53 H HN 0.382 nan 8.280 nan 0.000 0.567 54 I N 0.508 120.846 120.570 -0.386 0.000 2.339 54 I HA -0.129 4.041 4.170 -0.001 0.000 0.245 54 I C 2.609 178.752 176.117 0.043 0.000 1.096 54 I CA 1.220 62.432 61.300 -0.146 0.000 1.408 54 I CB -0.261 37.607 38.000 -0.220 0.000 1.092 54 I HN 0.350 nan 8.210 nan 0.000 0.423 55 E N 1.173 121.487 120.200 0.190 0.000 2.070 55 E HA -0.233 4.117 4.350 -0.001 0.000 0.197 55 E C 2.246 178.980 176.600 0.224 0.000 1.004 55 E CA 1.873 58.413 56.400 0.233 0.000 0.805 55 E CB 0.095 30.030 29.700 0.392 0.000 0.744 55 E HN 0.330 nan 8.360 nan 0.000 0.451 56 S N 0.627 116.471 115.700 0.241 0.000 2.374 56 S HA -0.173 4.297 4.470 -0.001 0.000 0.227 56 S C 1.736 176.426 174.600 0.149 0.000 1.037 56 S CA 1.182 59.516 58.200 0.222 0.000 1.024 56 S CB -0.168 63.105 63.200 0.121 0.000 0.861 56 S HN 0.219 nan 8.310 nan 0.000 0.456 57 K N 1.278 121.731 120.400 0.089 0.000 2.032 57 K HA -0.043 4.277 4.320 -0.001 0.000 0.209 57 K C 2.014 178.602 176.600 -0.020 0.000 1.048 57 K CA 1.184 57.501 56.287 0.050 0.000 0.927 57 K CB -0.832 31.705 32.500 0.061 0.000 0.712 57 K HN 0.431 nan 8.250 nan 0.000 0.441 58 I N -0.192 120.299 120.570 -0.132 0.000 2.179 58 I HA -0.297 3.873 4.170 -0.001 0.000 0.242 58 I C 2.312 178.192 176.117 -0.395 0.000 1.088 58 I CA 1.346 62.381 61.300 -0.441 0.000 1.357 58 I CB -0.544 36.999 38.000 -0.763 0.000 1.051 58 I HN 0.012 nan 8.210 nan 0.000 0.409 59 Y N 1.567 121.744 120.300 -0.204 0.000 2.193 59 Y HA -0.241 4.309 4.550 -0.001 0.000 0.285 59 Y C 2.545 178.410 175.900 -0.058 0.000 1.166 59 Y CA 1.508 59.557 58.100 -0.086 0.000 1.181 59 Y CB -0.408 38.083 38.460 0.053 0.000 0.976 59 Y HN 0.078 nan 8.280 nan 0.000 0.520 60 K N -0.762 119.711 120.400 0.122 0.000 2.217 60 K HA -0.109 4.210 4.320 -0.001 0.000 0.202 60 K C 1.949 178.574 176.600 0.042 0.000 1.051 60 K CA 1.156 57.491 56.287 0.080 0.000 0.952 60 K CB -0.179 32.362 32.500 0.068 0.000 0.736 60 K HN 0.396 nan 8.250 nan 0.000 0.453 61 M N -0.048 119.545 119.600 -0.011 0.000 2.288 61 M HA -0.018 4.462 4.480 -0.001 0.000 0.266 61 M C 1.885 178.181 176.300 -0.007 0.000 1.072 61 M CA 1.123 56.417 55.300 -0.008 0.000 1.132 61 M CB 0.055 32.644 32.600 -0.019 0.000 1.386 61 M HN 0.064 nan 8.290 nan 0.000 0.432 62 M N 0.410 119.978 119.600 -0.054 0.000 2.506 62 M HA 0.021 4.501 4.480 -0.001 0.000 0.260 62 M C 0.668 177.074 176.300 0.177 0.000 1.104 62 M CA 0.413 55.742 55.300 0.049 0.000 1.112 62 M CB -0.982 31.576 32.600 -0.070 0.000 1.401 62 M HN 0.348 nan 8.290 nan 0.000 0.473 63 Q N 0.974 120.851 119.800 0.128 0.000 2.304 63 Q HA 0.204 4.544 4.340 -0.001 0.000 0.315 63 Q C 0.870 176.941 176.000 0.118 0.000 1.075 63 Q CA 1.138 57.019 55.803 0.129 0.000 0.988 63 Q CB 0.140 28.939 28.738 0.102 0.000 1.146 63 Q HN 0.506 nan 8.270 nan 0.000 0.383 64 G N 2.018 110.874 108.800 0.093 0.000 2.313 64 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.215 64 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.215 64 G C 0.452 175.350 174.900 -0.003 0.000 1.023 64 G CA -0.317 44.818 45.100 0.058 0.000 0.626 64 G HN 1.131 nan 8.290 nan 0.000 0.503 65 G N 0.070 108.857 108.800 -0.022 0.000 2.614 65 G HA2 0.516 4.476 3.960 -0.001 0.000 0.239 65 G HA3 0.516 4.476 3.960 -0.001 0.000 0.239 65 G C 0.449 175.132 174.900 -0.362 0.000 1.240 65 G CA 0.437 45.288 45.100 -0.414 0.000 0.842 65 G HN 1.073 nan 8.290 nan 0.000 0.584 66 V N 1.408 121.031 119.914 -0.486 0.000 2.572 66 V HA 0.454 4.574 4.120 -0.001 0.000 0.291 66 V C 1.537 177.427 176.094 -0.341 0.000 1.039 66 V CA 1.172 63.276 62.300 -0.327 0.000 1.055 66 V CB 0.526 32.181 31.823 -0.280 0.000 0.969 66 V HN 1.779 nan 8.190 nan 0.000 0.482 67 G N 4.638 113.192 108.800 -0.409 0.000 2.160 67 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.251 67 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.251 67 G C -0.085 174.712 174.900 -0.171 0.000 1.008 67 G CA -0.104 44.623 45.100 -0.621 0.000 0.724 67 G HN 0.481 nan 8.290 nan 0.000 0.514 68 I N 1.853 122.465 120.570 0.070 0.000 2.362 68 I HA 0.319 4.488 4.170 -0.001 0.000 0.289 68 I C -1.739 174.625 176.117 0.413 0.000 0.994 68 I CA -2.937 58.554 61.300 0.318 0.000 1.158 68 I CB 1.270 39.432 38.000 0.270 0.000 1.315 68 I HN -0.081 nan 8.210 nan 0.000 0.451 69 P HA 0.046 nan 4.420 nan 0.000 0.265 69 P C -0.135 177.227 177.300 0.104 0.000 1.193 69 P CA 0.026 63.241 63.100 0.192 0.000 0.765 69 P CB 0.440 32.168 31.700 0.047 0.000 0.823 70 T N 3.977 118.558 114.554 0.045 0.000 2.907 70 T HA 0.259 4.609 4.350 -0.001 0.000 0.298 70 T C 0.576 175.245 174.700 -0.053 0.000 1.017 70 T CA -0.105 62.010 62.100 0.025 0.000 1.118 70 T CB 0.175 69.064 68.868 0.035 0.000 0.948 70 T HN 0.203 nan 8.240 nan 0.000 0.531 71 I N 4.141 124.686 120.570 -0.041 0.000 2.331 71 I HA 0.292 4.461 4.170 -0.001 0.000 0.292 71 I C 1.320 177.439 176.117 0.002 0.000 0.998 71 I CA -0.447 60.810 61.300 -0.072 0.000 1.267 71 I CB 1.526 39.490 38.000 -0.060 0.000 1.386 71 I HN 0.581 nan 8.210 nan 0.000 0.476 72 R N 3.843 124.344 120.500 0.002 0.000 2.075 72 R HA 0.054 4.394 4.340 -0.001 0.000 0.220 72 R C -0.320 176.119 176.300 0.231 0.000 1.118 72 R CA 0.749 56.897 56.100 0.079 0.000 0.986 72 R CB 0.106 30.411 30.300 0.007 0.000 0.884 72 R HN 0.694 nan 8.270 nan 0.000 0.439 73 W N -1.397 119.861 121.300 -0.070 0.000 3.298 73 W HA 0.359 5.018 4.660 -0.001 0.000 0.302 73 W C -1.747 174.751 176.519 -0.036 0.000 1.255 73 W CA -0.834 56.503 57.345 -0.012 0.000 1.196 73 W CB 1.071 30.568 29.460 0.061 0.000 1.364 73 W HN -0.118 nan 8.180 nan 0.000 0.566 74 C N 3.264 122.290 119.300 -0.456 0.000 2.698 74 C HA 1.062 5.522 4.460 -0.001 0.000 0.309 74 C C 0.458 174.851 174.990 -0.994 0.000 1.186 74 C CA 0.310 59.035 59.018 -0.489 0.000 1.474 74 C CB 1.153 28.753 27.740 -0.234 0.000 2.020 74 C HN 1.022 nan 8.230 nan 0.000 0.474 75 G N 0.603 108.934 108.800 -0.782 0.000 2.356 75 G HA2 0.762 4.721 3.960 -0.001 0.000 0.281 75 G HA3 0.762 4.721 3.960 -0.001 0.000 0.281 75 G C -1.901 172.785 174.900 -0.357 0.000 1.246 75 G CA 0.296 44.943 45.100 -0.755 0.000 0.889 75 G HN 1.378 nan 8.290 nan 0.000 0.486 76 A N -0.656 122.043 122.820 -0.202 0.000 2.498 76 A HA 0.866 5.185 4.320 -0.001 0.000 0.298 76 A C -1.010 176.632 177.584 0.095 0.000 1.075 76 A CA -0.293 51.731 52.037 -0.022 0.000 0.714 76 A CB 2.180 21.168 19.000 -0.020 0.000 1.299 76 A HN 0.843 nan 8.150 nan 0.000 0.407 77 E N 1.344 121.620 120.200 0.127 0.000 2.542 77 E HA 0.452 4.802 4.350 -0.001 0.000 0.298 77 E C 0.485 177.159 176.600 0.123 0.000 0.980 77 E CA 0.587 57.081 56.400 0.155 0.000 0.792 77 E CB 0.735 30.562 29.700 0.212 0.000 1.463 77 E HN 2.104 nan 8.360 nan 0.000 0.389 78 G N 5.190 114.026 108.800 0.061 0.000 2.583 78 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.292 78 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.292 78 G C 0.451 175.309 174.900 -0.070 0.000 1.203 78 G CA 0.345 45.447 45.100 0.004 0.000 0.987 78 G HN 0.627 nan 8.290 nan 0.000 0.554 79 D N 0.834 121.108 120.400 -0.209 0.000 2.332 79 D HA 0.230 4.869 4.640 -0.001 0.000 0.244 79 D C -0.210 175.743 176.300 -0.578 0.000 1.136 79 D CA 1.010 54.770 54.000 -0.401 0.000 0.884 79 D CB 0.012 40.488 40.800 -0.540 0.000 0.906 79 D HN 0.264 nan 8.370 nan 0.000 0.520 80 Y N -0.058 120.240 120.300 -0.003 0.000 2.492 80 Y HA 0.286 4.835 4.550 -0.001 0.000 0.346 80 Y C -0.165 175.733 175.900 -0.004 0.000 0.997 80 Y CA -1.185 56.913 58.100 -0.003 0.000 1.025 80 Y CB 1.247 39.700 38.460 -0.011 0.000 1.263 80 Y HN -0.309 nan 8.280 nan 0.000 0.454 81 N N 1.348 120.153 118.700 0.174 0.000 2.446 81 N HA 0.568 5.308 4.740 -0.001 0.000 0.265 81 N C -1.370 174.177 175.510 0.061 0.000 0.975 81 N CA -0.678 52.412 53.050 0.067 0.000 0.928 81 N CB 1.649 40.162 38.487 0.043 0.000 1.160 81 N HN 0.408 nan 8.380 nan 0.000 0.495 82 V N 0.748 120.672 119.914 0.016 0.000 2.483 82 V HA 0.577 4.697 4.120 -0.001 0.000 0.295 82 V C -0.159 175.914 176.094 -0.035 0.000 1.035 82 V CA -0.736 61.576 62.300 0.021 0.000 0.896 82 V CB 1.633 33.514 31.823 0.098 0.000 0.986 82 V HN 0.648 nan 8.190 nan 0.000 0.447 83 M N 5.134 124.727 119.600 -0.012 0.000 2.227 83 M HA 0.659 5.138 4.480 -0.001 0.000 0.335 83 M C -1.588 174.677 176.300 -0.059 0.000 1.053 83 M CA -0.575 54.702 55.300 -0.038 0.000 0.973 83 M CB 1.797 34.390 32.600 -0.013 0.000 1.623 83 M HN 0.692 nan 8.290 nan 0.000 0.434 84 V N 6.808 126.676 119.914 -0.076 0.000 2.417 84 V HA 0.571 4.691 4.120 -0.001 0.000 0.291 84 V C -0.079 175.916 176.094 -0.165 0.000 1.024 84 V CA -0.593 61.595 62.300 -0.187 0.000 0.861 84 V CB 1.373 32.952 31.823 -0.405 0.000 0.985 84 V HN 1.016 nan 8.190 nan 0.000 0.436 85 M N 1.536 121.027 119.600 -0.182 0.000 2.667 85 M HA 0.683 5.163 4.480 -0.001 0.000 0.286 85 M C -0.422 175.787 176.300 -0.151 0.000 1.270 85 M CA -0.782 54.407 55.300 -0.185 0.000 0.826 85 M CB 2.155 34.584 32.600 -0.284 0.000 1.743 85 M HN 0.542 nan 8.290 nan 0.000 0.460 86 E N 1.595 121.713 120.200 -0.137 0.000 2.480 86 E HA 0.102 4.451 4.350 -0.001 0.000 0.258 86 E C -1.381 175.125 176.600 -0.157 0.000 0.984 86 E CA -0.328 55.997 56.400 -0.126 0.000 0.930 86 E CB 0.676 30.302 29.700 -0.124 0.000 0.936 86 E HN 0.601 nan 8.360 nan 0.000 0.466 87 L N 5.986 127.132 121.223 -0.129 0.000 2.360 87 L HA 0.252 4.592 4.340 -0.001 0.000 0.276 87 L C -0.830 175.934 176.870 -0.175 0.000 1.121 87 L CA 0.365 55.125 54.840 -0.132 0.000 0.845 87 L CB 0.522 42.525 42.059 -0.092 0.000 1.143 87 L HN 0.589 nan 8.230 nan 0.000 0.452 88 L N 3.460 124.560 121.223 -0.206 0.000 2.391 88 L HA 0.731 5.070 4.340 -0.001 0.000 0.266 88 L C 1.046 177.807 176.870 -0.182 0.000 1.035 88 L CA -0.655 54.030 54.840 -0.258 0.000 0.877 88 L CB 0.711 42.537 42.059 -0.388 0.000 1.504 88 L HN 0.701 nan 8.230 nan 0.000 0.503 89 G N -0.801 107.895 108.800 -0.173 0.000 2.494 89 G HA2 0.426 4.385 3.960 -0.001 0.000 0.270 89 G HA3 0.426 4.385 3.960 -0.001 0.000 0.270 89 G C -2.586 172.212 174.900 -0.169 0.000 1.423 89 G CA -0.742 44.265 45.100 -0.155 0.000 1.055 89 G HN 0.331 nan 8.290 nan 0.000 0.536 90 P HA 0.231 nan 4.420 nan 0.000 0.274 90 P C 0.140 177.324 177.300 -0.193 0.000 1.237 90 P CA -0.455 62.512 63.100 -0.222 0.000 0.793 90 P CB 1.052 32.557 31.700 -0.326 0.000 0.977 91 S N 0.797 116.418 115.700 -0.132 0.000 2.655 91 S HA 0.212 4.682 4.470 -0.001 0.000 0.265 91 S C 1.260 175.814 174.600 -0.075 0.000 1.240 91 S CA -0.547 57.614 58.200 -0.064 0.000 0.986 91 S CB -0.117 63.072 63.200 -0.019 0.000 0.985 91 S HN 0.317 nan 8.310 nan 0.000 0.562 92 L N 0.053 121.293 121.223 0.028 0.000 2.291 92 L HA 0.002 4.342 4.340 -0.001 0.000 0.214 92 L C 2.748 179.733 176.870 0.191 0.000 1.120 92 L CA 1.276 56.164 54.840 0.080 0.000 0.799 92 L CB -0.614 41.597 42.059 0.253 0.000 0.925 92 L HN 0.811 nan 8.230 nan 0.000 0.446 93 E N 0.744 121.055 120.200 0.185 0.000 2.046 93 E HA -0.200 4.150 4.350 -0.001 0.000 0.190 93 E C 1.646 178.357 176.600 0.184 0.000 0.982 93 E CA 1.471 58.017 56.400 0.245 0.000 0.800 93 E CB 0.021 29.831 29.700 0.182 0.000 0.756 93 E HN 0.309 nan 8.360 nan 0.000 0.449 94 D N 0.422 120.861 120.400 0.064 0.000 2.106 94 D HA -0.188 4.451 4.640 -0.001 0.000 0.191 94 D C 2.114 178.423 176.300 0.014 0.000 0.997 94 D CA 1.280 55.283 54.000 0.005 0.000 0.834 94 D CB -0.448 40.295 40.800 -0.095 0.000 0.956 94 D HN 0.255 nan 8.370 nan 0.000 0.448 95 L N -0.290 120.882 121.223 -0.085 0.000 2.127 95 L HA -0.168 4.172 4.340 -0.001 0.000 0.211 95 L C 2.377 179.412 176.870 0.274 0.000 1.089 95 L CA 0.556 55.347 54.840 -0.082 0.000 0.757 95 L CB -0.325 41.329 42.059 -0.676 0.000 0.899 95 L HN -0.044 nan 8.230 nan 0.000 0.434 96 F N 1.258 121.194 119.950 -0.023 0.000 2.075 96 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 96 F C 2.504 178.224 175.800 -0.133 0.000 1.113 96 F CA 1.533 59.324 58.000 -0.349 0.000 1.218 96 F CB -0.468 38.309 39.000 -0.372 0.000 0.984 96 F HN 0.110 nan 8.300 nan 0.000 0.472 97 N N -0.078 118.635 118.700 0.022 0.000 2.104 97 N HA -0.245 4.495 4.740 -0.001 0.000 0.190 97 N C 2.017 177.528 175.510 0.002 0.000 1.024 97 N CA 1.556 54.572 53.050 -0.055 0.000 0.853 97 N CB -0.975 37.538 38.487 0.044 0.000 1.008 97 N HN 0.335 nan 8.380 nan 0.000 0.424 98 F N 2.065 121.981 119.950 -0.058 0.000 2.120 98 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 98 F C 1.748 177.542 175.800 -0.010 0.000 1.095 98 F CA 1.007 58.992 58.000 -0.026 0.000 1.249 98 F CB -0.342 38.651 39.000 -0.011 0.000 0.995 98 F HN -0.007 nan 8.300 nan 0.000 0.480 99 C N 1.324 120.660 119.300 0.059 0.000 2.377 99 C HA 0.282 4.742 4.460 -0.001 0.000 0.341 99 C C 1.217 176.089 174.990 -0.198 0.000 1.304 99 C CA 0.349 59.346 59.018 -0.036 0.000 1.690 99 C CB -2.530 25.363 27.740 0.254 0.000 1.808 99 C HN 0.553 nan 8.230 nan 0.000 0.592 100 S N 1.109 116.666 115.700 -0.237 0.000 3.581 100 S HA -0.236 4.234 4.470 -0.001 0.000 0.354 100 S C 0.470 174.809 174.600 -0.436 0.000 1.059 100 S CA 0.796 58.837 58.200 -0.265 0.000 1.060 100 S CB -1.284 61.801 63.200 -0.191 0.000 0.908 100 S HN 0.893 nan 8.310 nan 0.000 0.475 101 R N -1.040 118.989 120.500 -0.784 0.000 3.267 101 R HA -0.189 4.150 4.340 -0.001 0.000 0.254 101 R C -0.749 174.840 176.300 -1.186 0.000 0.993 101 R CA 1.079 56.206 56.100 -1.622 0.000 0.670 101 R CB -1.564 28.164 30.300 -0.953 0.000 1.125 101 R HN 0.603 nan 8.270 nan 0.000 0.434 102 K N 1.006 120.925 120.400 -0.802 0.000 2.740 102 K HA 0.291 4.610 4.320 -0.001 0.000 0.246 102 K C -1.120 175.565 176.600 0.141 0.000 1.021 102 K CA -0.550 55.610 56.287 -0.211 0.000 1.021 102 K CB 0.919 33.350 32.500 -0.115 0.000 1.233 102 K HN -0.129 nan 8.250 nan 0.000 0.497 103 F N 1.749 121.816 119.950 0.195 0.000 2.421 103 F HA 0.300 4.827 4.527 -0.001 0.000 0.337 103 F C 1.180 177.022 175.800 0.071 0.000 1.105 103 F CA -1.424 56.654 58.000 0.129 0.000 1.049 103 F CB 1.592 40.643 39.000 0.086 0.000 1.139 103 F HN 0.370 nan 8.300 nan 0.000 0.479 104 S N 3.206 119.024 115.700 0.198 0.000 2.617 104 S HA 0.250 4.720 4.470 -0.001 0.000 0.269 104 S C 1.145 175.789 174.600 0.074 0.000 1.292 104 S CA -0.765 57.494 58.200 0.098 0.000 1.010 104 S CB 1.117 64.320 63.200 0.004 0.000 0.944 104 S HN 0.630 nan 8.310 nan 0.000 0.536 105 L N 1.598 122.892 121.223 0.118 0.000 2.021 105 L HA -0.161 4.178 4.340 -0.001 0.000 0.215 105 L C 2.556 179.464 176.870 0.064 0.000 1.074 105 L CA 2.254 57.207 54.840 0.188 0.000 0.760 105 L CB -0.853 41.396 42.059 0.317 0.000 0.889 105 L HN 0.986 nan 8.230 nan 0.000 0.433 106 K N -1.625 118.619 120.400 -0.259 0.000 2.063 106 K HA -0.193 4.127 4.320 -0.001 0.000 0.208 106 K C 1.876 178.355 176.600 -0.202 0.000 1.048 106 K CA 2.044 58.005 56.287 -0.542 0.000 0.928 106 K CB -0.251 31.536 32.500 -1.189 0.000 0.713 106 K HN 0.444 nan 8.250 nan 0.000 0.442 107 T N 0.744 115.163 114.554 -0.225 0.000 2.777 107 T HA -0.088 4.262 4.350 -0.001 0.000 0.266 107 T C 1.880 176.468 174.700 -0.187 0.000 1.040 107 T CA 1.314 63.267 62.100 -0.246 0.000 1.141 107 T CB -0.098 68.495 68.868 -0.458 0.000 0.868 107 T HN 0.018 nan 8.240 nan 0.000 0.444 108 V N 1.805 121.676 119.914 -0.073 0.000 2.287 108 V HA -0.154 3.966 4.120 -0.001 0.000 0.248 108 V C 2.500 178.583 176.094 -0.019 0.000 1.053 108 V CA 1.583 63.906 62.300 0.038 0.000 1.027 108 V CB -0.768 31.172 31.823 0.195 0.000 0.646 108 V HN 0.443 nan 8.190 nan 0.000 0.447 109 L N -1.050 120.193 121.223 0.033 0.000 2.046 109 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 109 L C 2.471 179.273 176.870 -0.113 0.000 1.077 109 L CA 1.079 55.913 54.840 -0.010 0.000 0.747 109 L CB -0.633 41.593 42.059 0.278 0.000 0.896 109 L HN 0.304 nan 8.230 nan 0.000 0.432 110 L N -0.362 120.799 121.223 -0.103 0.000 2.083 110 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 110 L C 2.276 179.125 176.870 -0.036 0.000 1.083 110 L CA 1.696 56.443 54.840 -0.155 0.000 0.752 110 L CB -0.452 41.543 42.059 -0.106 0.000 0.899 110 L HN 0.141 nan 8.230 nan 0.000 0.433 111 L N -1.779 119.404 121.223 -0.067 0.000 2.068 111 L HA -0.097 4.242 4.340 -0.001 0.000 0.204 111 L C 2.594 179.370 176.870 -0.157 0.000 1.076 111 L CA 0.969 55.744 54.840 -0.109 0.000 0.753 111 L CB -0.735 41.238 42.059 -0.142 0.000 0.910 111 L HN 0.258 nan 8.230 nan 0.000 0.439 112 A N 0.130 122.825 122.820 -0.209 0.000 1.917 112 A HA -0.349 3.971 4.320 -0.001 0.000 0.219 112 A C 1.901 179.365 177.584 -0.200 0.000 1.182 112 A CA 2.454 54.298 52.037 -0.322 0.000 0.633 112 A CB -0.824 17.760 19.000 -0.693 0.000 0.819 112 A HN 0.472 nan 8.150 nan 0.000 0.448 113 D N -1.131 119.193 120.400 -0.127 0.000 2.123 113 D HA -0.177 4.463 4.640 -0.001 0.000 0.196 113 D C 2.225 178.518 176.300 -0.012 0.000 0.992 113 D CA 1.749 55.734 54.000 -0.024 0.000 0.833 113 D CB -0.080 40.728 40.800 0.013 0.000 0.954 113 D HN 0.623 nan 8.370 nan 0.000 0.455 114 Q N -0.935 118.843 119.800 -0.037 0.000 2.137 114 Q HA -0.025 4.314 4.340 -0.001 0.000 0.198 114 Q C 2.358 178.312 176.000 -0.076 0.000 0.960 114 Q CA 0.705 56.481 55.803 -0.045 0.000 0.847 114 Q CB -0.017 28.687 28.738 -0.056 0.000 0.915 114 Q HN 0.438 nan 8.270 nan 0.000 0.448 115 M N 0.260 119.760 119.600 -0.168 0.000 2.159 115 M HA -0.163 4.317 4.480 -0.001 0.000 0.263 115 M C 2.069 178.346 176.300 -0.037 0.000 1.063 115 M CA 1.413 56.570 55.300 -0.238 0.000 1.110 115 M CB -0.368 31.912 32.600 -0.533 0.000 1.374 115 M HN 0.200 nan 8.290 nan 0.000 0.411 116 I N -0.465 120.105 120.570 -0.001 0.000 2.493 116 I HA -0.195 3.974 4.170 -0.001 0.000 0.254 116 I C 2.227 178.377 176.117 0.055 0.000 1.160 116 I CA 0.846 62.209 61.300 0.104 0.000 1.445 116 I CB -0.303 37.806 38.000 0.182 0.000 1.086 116 I HN 0.222 nan 8.210 nan 0.000 0.433 117 S N 0.328 116.038 115.700 0.016 0.000 2.395 117 S HA -0.014 4.456 4.470 -0.001 0.000 0.225 117 S C 2.055 176.654 174.600 -0.002 0.000 1.027 117 S CA 0.628 58.817 58.200 -0.018 0.000 0.965 117 S CB -0.049 63.142 63.200 -0.016 0.000 0.812 117 S HN 0.326 nan 8.310 nan 0.000 0.482 118 R N 1.337 121.865 120.500 0.046 0.000 2.075 118 R HA 0.144 4.484 4.340 -0.001 0.000 0.232 118 R C 2.111 178.472 176.300 0.102 0.000 1.126 118 R CA 0.903 57.074 56.100 0.119 0.000 0.963 118 R CB -1.047 29.380 30.300 0.211 0.000 0.858 118 R HN 0.432 nan 8.270 nan 0.000 0.435 119 I N 0.827 121.419 120.570 0.038 0.000 2.179 119 I HA -0.246 3.923 4.170 -0.001 0.000 0.242 119 I C 2.574 178.438 176.117 -0.422 0.000 1.088 119 I CA 1.258 62.488 61.300 -0.117 0.000 1.357 119 I CB -0.317 37.674 38.000 -0.015 0.000 1.051 119 I HN 0.263 nan 8.210 nan 0.000 0.409 120 E N 0.483 120.451 120.200 -0.387 0.000 2.118 120 E HA -0.313 4.037 4.350 -0.001 0.000 0.195 120 E C 2.249 178.654 176.600 -0.324 0.000 0.992 120 E CA 1.553 57.522 56.400 -0.718 0.000 0.804 120 E CB -0.194 29.007 29.700 -0.831 0.000 0.741 120 E HN 0.509 nan 8.360 nan 0.000 0.458 121 Y N 0.916 121.086 120.300 -0.216 0.000 2.200 121 Y HA -0.145 4.405 4.550 -0.001 0.000 0.290 121 Y C 1.913 177.817 175.900 0.007 0.000 1.137 121 Y CA 1.623 59.674 58.100 -0.081 0.000 1.163 121 Y CB -0.182 38.252 38.460 -0.043 0.000 0.988 121 Y HN 0.037 nan 8.280 nan 0.000 0.518 122 I N -0.457 120.068 120.570 -0.075 0.000 2.208 122 I HA -0.389 3.781 4.170 -0.001 0.000 0.245 122 I C 2.267 178.474 176.117 0.150 0.000 1.097 122 I CA 1.880 63.177 61.300 -0.005 0.000 1.363 122 I CB -0.565 37.579 38.000 0.240 0.000 1.051 122 I HN 0.358 nan 8.210 nan 0.000 0.413 123 H N -0.209 118.905 119.070 0.074 0.000 2.357 123 H HA -0.134 4.422 4.556 -0.001 0.000 0.301 123 H C 2.536 177.949 175.328 0.141 0.000 1.082 123 H CA 1.269 57.445 56.048 0.213 0.000 1.342 123 H CB -0.054 29.799 29.762 0.151 0.000 1.389 123 H HN 0.388 nan 8.280 nan 0.000 0.511 124 S N 0.901 116.652 115.700 0.085 0.000 2.442 124 S HA -0.093 4.376 4.470 -0.001 0.000 0.236 124 S C 1.582 176.137 174.600 -0.075 0.000 1.007 124 S CA 0.918 59.118 58.200 0.000 0.000 0.965 124 S CB -0.001 63.176 63.200 -0.039 0.000 0.773 124 S HN 0.217 nan 8.310 nan 0.000 0.504 125 K N 1.510 121.833 120.400 -0.129 0.000 2.446 125 K HA 0.216 4.536 4.320 -0.001 0.000 0.203 125 K C -0.058 176.500 176.600 -0.070 0.000 1.027 125 K CA -0.003 56.223 56.287 -0.101 0.000 1.166 125 K CB -0.314 32.082 32.500 -0.174 0.000 0.869 125 K HN 0.461 nan 8.250 nan 0.000 0.504 126 N N -0.268 118.304 118.700 -0.213 0.000 2.878 126 N HA -0.194 4.546 4.740 -0.001 0.000 0.247 126 N C -0.534 174.582 175.510 -0.657 0.000 1.021 126 N CA 0.986 53.648 53.050 -0.647 0.000 0.873 126 N CB -1.587 36.486 38.487 -0.690 0.000 1.128 126 N HN 0.132 nan 8.380 nan 0.000 0.571 127 F N 0.870 120.809 119.950 -0.018 0.000 2.579 127 F HA 0.668 5.195 4.527 -0.001 0.000 0.324 127 F C 0.917 176.893 175.800 0.294 0.000 1.058 127 F CA -1.130 56.932 58.000 0.104 0.000 0.944 127 F CB 1.422 40.410 39.000 -0.019 0.000 1.245 127 F HN -0.100 nan 8.300 nan 0.000 0.477 128 I N -0.609 120.216 120.570 0.424 0.000 2.493 128 I HA 0.379 4.549 4.170 -0.001 0.000 0.298 128 I C 0.598 176.906 176.117 0.318 0.000 0.998 128 I CA -0.625 60.828 61.300 0.254 0.000 1.137 128 I CB 1.822 39.840 38.000 0.030 0.000 1.310 128 I HN 0.706 nan 8.210 nan 0.000 0.445 129 H N 6.004 125.219 119.070 0.242 0.000 2.363 129 H HA 0.044 4.600 4.556 -0.001 0.000 0.301 129 H C 0.770 176.138 175.328 0.067 0.000 1.074 129 H CA 1.801 57.942 56.048 0.156 0.000 1.354 129 H CB 0.431 30.244 29.762 0.086 0.000 1.397 129 H HN 0.792 nan 8.280 nan 0.000 0.516 130 R N -0.468 120.154 120.500 0.204 0.000 3.884 130 R HA -0.191 4.148 4.340 -0.001 0.000 0.464 130 R C -0.571 175.795 176.300 0.111 0.000 0.963 130 R CA 1.280 57.446 56.100 0.111 0.000 1.408 130 R CB -1.745 28.581 30.300 0.044 0.000 2.054 130 R HN 0.363 nan 8.270 nan 0.000 0.522 131 D N 0.389 120.937 120.400 0.246 0.000 2.968 131 D HA 0.201 4.840 4.640 -0.001 0.000 0.301 131 D C -0.981 175.410 176.300 0.151 0.000 1.226 131 D CA -0.183 53.909 54.000 0.153 0.000 0.746 131 D CB 0.901 41.715 40.800 0.022 0.000 1.278 131 D HN -0.037 nan 8.370 nan 0.000 0.544 132 V N 3.619 123.574 119.914 0.068 0.000 2.415 132 V HA 0.300 4.420 4.120 -0.001 0.000 0.267 132 V C 0.387 176.392 176.094 -0.149 0.000 1.042 132 V CA 0.309 62.547 62.300 -0.103 0.000 1.000 132 V CB 0.276 32.105 31.823 0.009 0.000 1.015 132 V HN 0.347 nan 8.190 nan 0.000 0.478 133 K N 5.474 125.732 120.400 -0.237 0.000 2.533 133 K HA 0.568 4.888 4.320 -0.001 0.000 0.272 133 K C -2.623 173.850 176.600 -0.211 0.000 0.985 133 K CA -1.754 54.236 56.287 -0.496 0.000 0.876 133 K CB 2.033 34.288 32.500 -0.409 0.000 1.452 133 K HN 0.097 nan 8.250 nan 0.000 0.439 134 P HA -0.174 nan 4.420 nan 0.000 0.223 134 P C -0.196 177.179 177.300 0.126 0.000 1.144 134 P CA 1.356 64.489 63.100 0.054 0.000 0.783 134 P CB 0.052 31.789 31.700 0.060 0.000 0.771 135 D N -0.642 119.764 120.400 0.010 0.000 2.234 135 D HA -0.064 4.576 4.640 -0.001 0.000 0.205 135 D C 1.235 177.506 176.300 -0.050 0.000 0.962 135 D CA 0.669 54.669 54.000 0.001 0.000 0.855 135 D CB -0.615 40.175 40.800 -0.017 0.000 0.951 135 D HN 0.091 nan 8.370 nan 0.000 0.500 136 N N -0.094 118.520 118.700 -0.144 0.000 2.362 136 N HA 0.092 4.832 4.740 -0.001 0.000 0.204 136 N C -0.930 174.277 175.510 -0.505 0.000 1.166 136 N CA 0.171 53.024 53.050 -0.329 0.000 0.831 136 N CB 0.108 38.348 38.487 -0.411 0.000 1.008 136 N HN 0.119 nan 8.380 nan 0.000 0.472 137 F N 0.304 120.205 119.950 -0.081 0.000 2.547 137 F HA 0.500 5.026 4.527 -0.000 0.000 0.316 137 F C -0.073 175.707 175.800 -0.032 0.000 1.121 137 F CA -0.741 57.231 58.000 -0.047 0.000 0.911 137 F CB 1.612 40.587 39.000 -0.043 0.000 1.179 137 F HN -0.311 nan 8.300 nan 0.000 0.443 138 L N 3.717 125.050 121.223 0.182 0.000 2.333 138 L HA 0.614 4.954 4.340 -0.001 0.000 0.263 138 L C -0.700 176.233 176.870 0.105 0.000 1.014 138 L CA -1.164 53.714 54.840 0.064 0.000 0.820 138 L CB 1.911 43.961 42.059 -0.015 0.000 1.352 138 L HN 0.392 nan 8.230 nan 0.000 0.421 139 M N 0.951 120.544 119.600 -0.012 0.000 2.277 139 M HA 0.362 4.841 4.480 -0.001 0.000 0.350 139 M C 0.566 176.896 176.300 0.049 0.000 1.180 139 M CA -0.386 54.925 55.300 0.017 0.000 1.103 139 M CB 1.121 33.648 32.600 -0.122 0.000 1.577 139 M HN 0.709 nan 8.290 nan 0.000 0.459 144 G N 1.473 110.285 108.800 0.019 0.000 2.634 144 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.318 144 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.318 144 G C 0.724 175.651 174.900 0.046 0.000 1.207 144 G CA 0.897 46.015 45.100 0.030 0.000 0.987 144 G HN 0.727 nan 8.290 nan 0.000 0.547 145 K N 0.660 121.086 120.400 0.044 0.000 2.152 145 K HA -0.033 4.287 4.320 -0.001 0.000 0.206 145 K C 2.094 178.727 176.600 0.055 0.000 1.048 145 K CA 1.430 57.746 56.287 0.049 0.000 0.933 145 K CB -0.138 32.388 32.500 0.043 0.000 0.721 145 K HN 0.323 nan 8.250 nan 0.000 0.447 146 K N 0.269 120.709 120.400 0.067 0.000 2.417 146 K HA 0.052 4.371 4.320 -0.001 0.000 0.196 146 K C 1.683 178.339 176.600 0.093 0.000 1.023 146 K CA 0.274 56.614 56.287 0.088 0.000 1.122 146 K CB 0.606 33.203 32.500 0.163 0.000 0.850 146 K HN 0.222 nan 8.250 nan 0.000 0.521 147 G N 1.711 110.559 108.800 0.079 0.000 2.537 147 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.220 147 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.220 147 G C 0.924 175.898 174.900 0.122 0.000 1.111 147 G CA 0.753 45.911 45.100 0.095 0.000 0.748 147 G HN 0.387 nan 8.290 nan 0.000 0.564 148 N N -1.033 117.702 118.700 0.058 0.000 2.234 148 N HA 0.335 5.075 4.740 -0.001 0.000 0.227 148 N C -0.383 175.036 175.510 -0.151 0.000 1.151 148 N CA -0.247 52.815 53.050 0.020 0.000 0.865 148 N CB 0.887 39.278 38.487 -0.160 0.000 1.066 148 N HN 0.181 nan 8.380 nan 0.000 0.515 149 L N 1.370 122.545 121.223 -0.081 0.000 2.307 149 L HA 0.485 4.824 4.340 -0.001 0.000 0.284 149 L C -0.706 176.119 176.870 -0.075 0.000 1.023 149 L CA -0.902 53.853 54.840 -0.143 0.000 0.810 149 L CB 1.402 43.350 42.059 -0.186 0.000 1.231 149 L HN -0.162 nan 8.230 nan 0.000 0.423 150 V N 4.740 124.586 119.914 -0.114 0.000 2.498 150 V HA 0.214 4.334 4.120 -0.001 0.000 0.279 150 V C -0.592 175.479 176.094 -0.038 0.000 1.048 150 V CA -0.228 62.063 62.300 -0.015 0.000 0.967 150 V CB 0.930 32.726 31.823 -0.045 0.000 0.988 150 V HN 0.461 nan 8.190 nan 0.000 0.473 151 Y N 3.926 124.271 120.300 0.076 0.000 2.420 151 Y HA 0.616 5.166 4.550 -0.001 0.000 0.334 151 Y C 0.078 176.046 175.900 0.115 0.000 1.094 151 Y CA -0.641 57.509 58.100 0.082 0.000 1.126 151 Y CB 1.881 40.363 38.460 0.037 0.000 1.217 151 Y HN 0.548 nan 8.280 nan 0.000 0.462 152 I N 5.616 126.311 120.570 0.208 0.000 2.362 152 I HA 0.509 4.679 4.170 -0.001 0.000 0.289 152 I C -0.834 175.235 176.117 -0.081 0.000 0.994 152 I CA -0.518 60.745 61.300 -0.062 0.000 1.158 152 I CB 0.347 38.299 38.000 -0.080 0.000 1.315 152 I HN 0.617 nan 8.210 nan 0.000 0.451 153 I N 3.758 124.177 120.570 -0.252 0.000 3.170 153 I HA 0.637 4.806 4.170 -0.001 0.000 0.312 153 I C -0.945 174.899 176.117 -0.455 0.000 1.085 153 I CA -0.723 60.442 61.300 -0.224 0.000 0.999 153 I CB 1.840 39.807 38.000 -0.056 0.000 1.233 153 I HN 0.588 nan 8.210 nan 0.000 0.467 154 D N 1.717 121.862 120.400 -0.425 0.000 4.248 154 D HA -0.178 4.462 4.640 -0.001 0.000 0.248 154 D C -1.027 174.722 176.300 -0.918 0.000 1.056 154 D CA 0.539 54.235 54.000 -0.508 0.000 1.191 154 D CB -0.545 40.051 40.800 -0.340 0.000 0.870 154 D HN 0.557 nan 8.370 nan 0.000 0.410 155 F N 0.840 120.452 119.950 -0.563 0.000 2.916 155 F HA 0.366 4.892 4.527 -0.001 0.000 0.294 155 F C 2.006 177.500 175.800 -0.510 0.000 1.189 155 F CA 0.158 57.785 58.000 -0.622 0.000 1.369 155 F CB 0.660 39.237 39.000 -0.706 0.000 0.961 155 F HN 0.320 nan 8.300 nan 0.000 0.508 156 G N 0.053 108.512 108.800 -0.568 0.000 2.394 156 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.215 156 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.215 156 G C 1.382 176.178 174.900 -0.173 0.000 1.165 156 G CA 0.366 45.029 45.100 -0.729 0.000 0.784 156 G HN 0.390 nan 8.290 nan 0.000 0.535 157 L N 0.924 122.022 121.223 -0.209 0.000 2.607 157 L HA 0.392 4.732 4.340 -0.001 0.000 0.228 157 L C 1.541 178.380 176.870 -0.051 0.000 1.123 157 L CA -0.515 54.280 54.840 -0.075 0.000 0.890 157 L CB -0.040 41.969 42.059 -0.083 0.000 1.103 157 L HN 0.191 nan 8.230 nan 0.000 0.468 158 A N 1.038 123.808 122.820 -0.084 0.000 2.466 158 A HA 0.371 4.690 4.320 -0.001 0.000 0.238 158 A C 0.171 177.849 177.584 0.157 0.000 1.074 158 A CA 0.404 52.456 52.037 0.024 0.000 0.774 158 A CB 0.381 19.388 19.000 0.012 0.000 1.015 158 A HN 0.230 nan 8.150 nan 0.000 0.498 159 K N 0.251 120.814 120.400 0.272 0.000 2.532 159 K HA 0.308 4.628 4.320 -0.001 0.000 0.265 159 K C -1.175 175.553 176.600 0.213 0.000 0.948 159 K CA -0.955 55.484 56.287 0.255 0.000 0.842 159 K CB 2.338 34.910 32.500 0.120 0.000 1.392 159 K HN 0.650 nan 8.250 nan 0.000 0.436 160 K N 1.816 122.144 120.400 -0.121 0.000 2.339 160 K HA 0.041 4.360 4.320 -0.001 0.000 0.286 160 K C 0.294 176.696 176.600 -0.329 0.000 1.050 160 K CA 0.191 56.112 56.287 -0.609 0.000 0.956 160 K CB 0.198 32.304 32.500 -0.656 0.000 0.990 160 K HN 0.564 nan 8.250 nan 0.000 0.475 161 Y N 3.561 123.625 120.300 -0.393 0.000 2.458 161 Y HA 0.303 4.853 4.550 -0.001 0.000 0.256 161 Y C -0.348 175.219 175.900 -0.554 0.000 1.159 161 Y CA -0.734 57.105 58.100 -0.436 0.000 1.261 161 Y CB 0.181 38.341 38.460 -0.501 0.000 1.119 161 Y HN 0.469 nan 8.280 nan 0.000 0.524 162 R N -1.081 118.923 120.500 -0.827 0.000 2.687 162 R HA 0.182 4.522 4.340 -0.001 0.000 0.265 162 R C -1.781 174.251 176.300 -0.447 0.000 1.048 162 R CA -0.779 54.967 56.100 -0.590 0.000 0.884 162 R CB 0.526 30.409 30.300 -0.695 0.000 1.258 162 R HN 0.036 nan 8.270 nan 0.000 0.469 163 D N 1.440 121.705 120.400 -0.226 0.000 2.450 163 D HA 0.042 4.682 4.640 -0.001 0.000 0.247 163 D C 0.933 177.193 176.300 -0.066 0.000 1.162 163 D CA 0.762 54.681 54.000 -0.135 0.000 0.879 163 D CB 1.546 42.315 40.800 -0.053 0.000 1.163 163 D HN 0.650 nan 8.370 nan 0.000 0.472 164 A N 5.038 127.799 122.820 -0.099 0.000 2.178 164 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 164 A C 1.969 179.593 177.584 0.067 0.000 1.157 164 A CA 1.064 53.094 52.037 -0.012 0.000 0.689 164 A CB 0.092 19.039 19.000 -0.088 0.000 0.787 164 A HN 0.649 nan 8.150 nan 0.000 0.465 165 R N -1.628 118.877 120.500 0.008 0.000 2.098 165 R HA 0.027 4.367 4.340 -0.001 0.000 0.203 165 R C 2.291 178.522 176.300 -0.116 0.000 1.166 165 R CA 1.247 57.304 56.100 -0.072 0.000 1.090 165 R CB -0.516 29.751 30.300 -0.054 0.000 0.992 165 R HN 0.546 nan 8.270 nan 0.000 0.477 166 T N -2.181 112.350 114.554 -0.037 0.000 3.023 166 T HA -0.026 4.323 4.350 -0.001 0.000 0.266 166 T C 0.508 175.249 174.700 0.069 0.000 1.093 166 T CA 0.775 62.864 62.100 -0.019 0.000 1.129 166 T CB -0.253 68.615 68.868 -0.001 0.000 0.899 166 T HN 0.472 nan 8.240 nan 0.000 0.491 167 H N 0.294 119.319 119.070 -0.076 0.000 3.080 167 H HA -0.131 4.425 4.556 -0.001 0.000 0.254 167 H C 0.220 175.518 175.328 -0.050 0.000 1.179 167 H CA 0.273 56.269 56.048 -0.088 0.000 1.144 167 H CB -1.225 28.507 29.762 -0.051 0.000 1.261 167 H HN 0.522 nan 8.280 nan 0.000 0.333 168 Q N 1.470 121.308 119.800 0.063 0.000 2.281 168 Q HA 0.013 4.353 4.340 -0.001 0.000 0.267 168 Q C 0.283 176.316 176.000 0.054 0.000 1.053 168 Q CA -0.146 55.697 55.803 0.067 0.000 0.905 168 Q CB 0.480 29.249 28.738 0.052 0.000 1.195 168 Q HN 0.295 nan 8.270 nan 0.000 0.398 169 H N 4.470 123.555 119.070 0.024 0.000 2.897 169 H HA 0.005 4.561 4.556 -0.001 0.000 0.347 169 H C 0.315 175.699 175.328 0.093 0.000 1.068 169 H CA 0.204 56.282 56.048 0.051 0.000 1.426 169 H CB 0.365 30.177 29.762 0.083 0.000 1.410 169 H HN 0.658 nan 8.280 nan 0.000 0.597 170 I N 3.560 124.256 120.570 0.210 0.000 2.872 170 I HA 0.146 4.315 4.170 -0.001 0.000 0.291 170 I C -2.163 174.254 176.117 0.501 0.000 1.216 170 I CA -1.649 59.814 61.300 0.272 0.000 1.424 170 I CB 0.288 38.410 38.000 0.203 0.000 1.351 170 I HN 0.357 nan 8.210 nan 0.000 0.592 171 P HA -0.027 nan 4.420 nan 0.000 0.272 171 P C -1.172 176.237 177.300 0.182 0.000 1.230 171 P CA 0.007 63.255 63.100 0.247 0.000 0.788 171 P CB 0.420 32.189 31.700 0.115 0.000 0.949 172 Y N 3.223 123.373 120.300 -0.250 0.000 2.585 172 Y HA 0.238 4.788 4.550 -0.001 0.000 0.354 172 Y C 0.547 176.214 175.900 -0.388 0.000 1.024 172 Y CA 0.249 57.889 58.100 -0.767 0.000 1.321 172 Y CB -0.142 37.882 38.460 -0.728 0.000 1.151 172 Y HN 0.315 nan 8.280 nan 0.000 0.525 173 R N 2.907 123.127 120.500 -0.467 0.000 2.906 173 R HA 0.319 4.658 4.340 -0.001 0.000 0.258 173 R C -0.872 175.231 176.300 -0.328 0.000 1.156 173 R CA -1.200 54.688 56.100 -0.353 0.000 0.996 173 R CB 1.627 31.838 30.300 -0.148 0.000 1.259 173 R HN 0.677 nan 8.270 nan 0.000 0.462 174 E N 0.726 120.797 120.200 -0.215 0.000 2.277 174 E HA 0.151 4.500 4.350 -0.001 0.000 0.274 174 E C -0.680 175.880 176.600 -0.067 0.000 1.022 174 E CA -0.753 55.559 56.400 -0.147 0.000 0.853 174 E CB 0.965 30.589 29.700 -0.127 0.000 1.086 174 E HN 0.291 nan 8.360 nan 0.000 0.397 175 N N 2.102 120.783 118.700 -0.032 0.000 2.454 175 N HA -0.043 4.697 4.740 -0.001 0.000 0.260 175 N C -0.803 174.706 175.510 -0.001 0.000 1.218 175 N CA 0.361 53.412 53.050 0.002 0.000 0.904 175 N CB 0.501 38.999 38.487 0.018 0.000 1.065 175 N HN 0.468 nan 8.380 nan 0.000 0.462 176 K N 2.948 123.351 120.400 0.005 0.000 3.253 176 K HA 0.290 4.610 4.320 -0.001 0.000 0.174 176 K C -0.722 175.881 176.600 0.005 0.000 1.071 176 K CA -0.545 55.743 56.287 0.001 0.000 0.836 176 K CB 0.463 32.960 32.500 -0.006 0.000 0.922 176 K HN 0.518 nan 8.250 nan 0.000 0.565 177 N N 0.385 119.092 118.700 0.012 0.000 3.439 177 N HA 0.431 5.170 4.740 -0.001 0.000 0.313 177 N C -1.495 174.027 175.510 0.021 0.000 1.598 177 N CA -0.571 52.488 53.050 0.015 0.000 0.830 177 N CB 1.137 39.641 38.487 0.028 0.000 1.849 177 N HN -0.056 nan 8.380 nan 0.000 0.598 178 L N 1.047 122.287 121.223 0.028 0.000 2.312 178 L HA 0.427 4.766 4.340 -0.001 0.000 0.281 178 L C 0.651 177.533 176.870 0.021 0.000 1.070 178 L CA -0.008 54.853 54.840 0.034 0.000 0.805 178 L CB 1.133 43.224 42.059 0.054 0.000 1.174 178 L HN 0.404 nan 8.230 nan 0.000 0.434 179 T N 0.832 115.392 114.554 0.009 0.000 2.927 179 T HA 0.685 5.035 4.350 -0.001 0.000 0.281 179 T C 0.495 175.178 174.700 -0.029 0.000 0.998 179 T CA -0.251 61.837 62.100 -0.020 0.000 1.019 179 T CB 1.699 70.537 68.868 -0.050 0.000 1.061 179 T HN 0.756 nan 8.240 nan 0.000 0.518 180 G N 0.231 109.006 108.800 -0.042 0.000 2.782 180 G HA2 0.462 4.421 3.960 -0.001 0.000 0.201 180 G HA3 0.462 4.421 3.960 -0.001 0.000 0.201 180 G C -0.412 174.453 174.900 -0.058 0.000 1.374 180 G CA -0.650 44.433 45.100 -0.028 0.000 1.039 180 G HN 0.648 nan 8.290 nan 0.000 0.576 181 T N 1.237 115.791 114.554 0.000 0.000 2.793 181 T HA 0.334 4.684 4.350 -0.001 0.000 0.289 181 T C 1.570 176.227 174.700 -0.072 0.000 0.956 181 T CA 0.417 62.519 62.100 0.003 0.000 1.177 181 T CB 1.182 70.141 68.868 0.151 0.000 0.897 181 T HN 0.698 nan 8.240 nan 0.000 0.533 182 A N 4.151 126.852 122.820 -0.200 0.000 2.070 182 A HA -0.120 4.200 4.320 -0.001 0.000 0.220 182 A C 2.348 179.886 177.584 -0.078 0.000 1.159 182 A CA 1.176 53.097 52.037 -0.194 0.000 0.656 182 A CB -0.432 18.318 19.000 -0.416 0.000 0.800 182 A HN 0.805 nan 8.150 nan 0.000 0.453 183 R N -1.567 118.860 120.500 -0.122 0.000 2.092 183 R HA -0.138 4.202 4.340 -0.001 0.000 0.231 183 R C 0.709 176.857 176.300 -0.253 0.000 1.119 183 R CA 1.680 57.664 56.100 -0.194 0.000 0.970 183 R CB -0.189 29.815 30.300 -0.493 0.000 0.864 183 R HN 0.618 nan 8.270 nan 0.000 0.440 184 Y N -0.542 119.797 120.300 0.066 0.000 2.507 184 Y HA 0.415 4.964 4.550 -0.001 0.000 0.254 184 Y C 0.568 176.545 175.900 0.130 0.000 1.171 184 Y CA -0.255 57.928 58.100 0.137 0.000 1.238 184 Y CB 0.264 38.777 38.460 0.089 0.000 1.148 184 Y HN 0.037 nan 8.280 nan 0.000 0.525 185 A N 1.058 123.897 122.820 0.030 0.000 2.445 185 A HA 0.380 4.699 4.320 -0.001 0.000 0.242 185 A C 0.763 178.277 177.584 -0.117 0.000 1.075 185 A CA -0.062 51.898 52.037 -0.127 0.000 0.777 185 A CB -0.023 18.720 19.000 -0.428 0.000 1.013 185 A HN 0.369 nan 8.150 nan 0.000 0.493 186 S N 1.755 117.425 115.700 -0.049 0.000 2.603 186 S HA 0.329 4.799 4.470 -0.001 0.000 0.268 186 S C 1.218 175.757 174.600 -0.102 0.000 1.317 186 S CA -0.635 57.599 58.200 0.057 0.000 1.012 186 S CB 0.414 63.651 63.200 0.061 0.000 0.926 186 S HN 0.461 nan 8.310 nan 0.000 0.539 187 I N 1.694 122.281 120.570 0.029 0.000 2.208 187 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 187 I C 2.098 178.236 176.117 0.036 0.000 1.097 187 I CA 1.276 62.604 61.300 0.047 0.000 1.363 187 I CB -1.829 36.215 38.000 0.074 0.000 1.051 187 I HN 0.678 nan 8.210 nan 0.000 0.413 188 N N 0.708 119.428 118.700 0.033 0.000 2.120 188 N HA -0.137 4.603 4.740 -0.001 0.000 0.188 188 N C 1.806 177.329 175.510 0.022 0.000 1.024 188 N CA 1.846 54.928 53.050 0.055 0.000 0.852 188 N CB -0.588 37.959 38.487 0.100 0.000 1.003 188 N HN 0.376 nan 8.380 nan 0.000 0.424 189 T N 1.050 115.576 114.554 -0.046 0.000 2.720 189 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 189 T C 1.544 176.207 174.700 -0.061 0.000 1.037 189 T CA 1.220 63.266 62.100 -0.090 0.000 1.144 189 T CB -0.337 68.410 68.868 -0.202 0.000 0.864 189 T HN 0.341 nan 8.240 nan 0.000 0.444 190 H N 0.704 119.756 119.070 -0.031 0.000 2.423 190 H HA 0.156 4.711 4.556 -0.001 0.000 0.297 190 H C 2.043 177.356 175.328 -0.025 0.000 1.075 190 H CA 0.660 56.680 56.048 -0.046 0.000 1.342 190 H CB -0.439 29.275 29.762 -0.080 0.000 1.395 190 H HN 0.310 nan 8.280 nan 0.000 0.530 191 L N -0.466 120.818 121.223 0.102 0.000 2.599 191 L HA 0.085 4.425 4.340 -0.001 0.000 0.230 191 L C 1.262 178.145 176.870 0.022 0.000 1.141 191 L CA 0.585 55.456 54.840 0.052 0.000 0.877 191 L CB 0.023 42.108 42.059 0.042 0.000 1.009 191 L HN 0.394 nan 8.230 nan 0.000 0.447 192 G N 0.878 109.692 108.800 0.025 0.000 2.137 192 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.237 192 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.237 192 G C 0.157 175.042 174.900 -0.025 0.000 1.002 192 G CA -0.155 44.946 45.100 0.002 0.000 0.702 192 G HN 0.296 nan 8.290 nan 0.000 0.515 193 I N 0.163 120.727 120.570 -0.010 0.000 2.488 193 I HA 0.421 4.591 4.170 -0.001 0.000 0.299 193 I C 0.828 176.983 176.117 0.063 0.000 0.984 193 I CA -1.056 60.228 61.300 -0.026 0.000 1.250 193 I CB 1.316 39.331 38.000 0.025 0.000 1.389 193 I HN 0.150 nan 8.210 nan 0.000 0.488 194 E N 4.415 124.665 120.200 0.083 0.000 2.442 194 E HA -0.014 4.336 4.350 -0.001 0.000 0.262 194 E C -0.820 176.021 176.600 0.401 0.000 1.004 194 E CA 0.308 56.850 56.400 0.236 0.000 0.928 194 E CB 0.542 30.423 29.700 0.301 0.000 0.937 194 E HN 0.360 nan 8.360 nan 0.000 0.446 195 Q N 2.014 121.958 119.800 0.240 0.000 2.259 195 Q HA 0.457 4.797 4.340 -0.001 0.000 0.246 195 Q C -0.450 175.579 176.000 0.049 0.000 0.920 195 Q CA -0.401 55.490 55.803 0.147 0.000 0.895 195 Q CB 1.535 30.319 28.738 0.076 0.000 1.220 195 Q HN 0.729 nan 8.270 nan 0.000 0.439 196 S N 0.341 115.979 115.700 -0.104 0.000 2.819 196 S HA 0.389 4.859 4.470 -0.001 0.000 0.299 196 S C 0.475 174.856 174.600 -0.365 0.000 1.192 196 S CA -0.959 57.040 58.200 -0.335 0.000 0.847 196 S CB 1.124 63.927 63.200 -0.661 0.000 1.224 196 S HN 0.682 nan 8.310 nan 0.000 0.537 197 R N 1.103 121.240 120.500 -0.606 0.000 2.133 197 R HA -0.214 4.126 4.340 -0.001 0.000 0.245 197 R C 2.567 178.773 176.300 -0.157 0.000 1.137 197 R CA 2.445 58.186 56.100 -0.598 0.000 0.947 197 R CB -0.686 29.244 30.300 -0.617 0.000 0.865 197 R HN 0.791 nan 8.270 nan 0.000 0.437 198 R N 0.628 121.032 120.500 -0.159 0.000 2.127 198 R HA -0.125 4.215 4.340 -0.001 0.000 0.238 198 R C 1.317 177.608 176.300 -0.016 0.000 1.134 198 R CA 1.972 58.023 56.100 -0.082 0.000 0.975 198 R CB -0.526 29.700 30.300 -0.123 0.000 0.865 198 R HN 0.279 nan 8.270 nan 0.000 0.447 199 D N 0.978 121.371 120.400 -0.011 0.000 2.178 199 D HA -0.118 4.521 4.640 -0.001 0.000 0.202 199 D C 1.062 177.415 176.300 0.088 0.000 0.974 199 D CA 1.099 55.121 54.000 0.038 0.000 0.841 199 D CB -0.168 40.654 40.800 0.037 0.000 0.953 199 D HN 0.296 nan 8.370 nan 0.000 0.478 200 D N 0.705 121.179 120.400 0.124 0.000 2.144 200 D HA -0.051 4.589 4.640 -0.001 0.000 0.200 200 D C 2.339 178.760 176.300 0.201 0.000 0.978 200 D CA 0.371 54.489 54.000 0.198 0.000 0.833 200 D CB -0.113 40.890 40.800 0.337 0.000 0.961 200 D HN 0.246 nan 8.370 nan 0.000 0.470 201 L N 0.459 121.804 121.223 0.204 0.000 2.240 201 L HA -0.039 4.301 4.340 -0.001 0.000 0.211 201 L C 2.353 179.342 176.870 0.197 0.000 1.106 201 L CA 0.660 55.638 54.840 0.229 0.000 0.793 201 L CB -0.202 41.963 42.059 0.176 0.000 0.927 201 L HN 0.011 nan 8.230 nan 0.000 0.446 202 E N 0.353 120.605 120.200 0.087 0.000 2.046 202 E HA -0.163 4.187 4.350 -0.001 0.000 0.190 202 E C 2.204 178.747 176.600 -0.095 0.000 0.982 202 E CA 1.349 57.740 56.400 -0.014 0.000 0.800 202 E CB 0.176 29.864 29.700 -0.021 0.000 0.756 202 E HN 0.357 nan 8.360 nan 0.000 0.449 203 S N 1.159 116.911 115.700 0.087 0.000 2.383 203 S HA -0.200 4.270 4.470 -0.001 0.000 0.229 203 S C 1.876 176.563 174.600 0.146 0.000 1.030 203 S CA 1.040 59.377 58.200 0.229 0.000 1.002 203 S CB -0.364 62.973 63.200 0.227 0.000 0.829 203 S HN 0.255 nan 8.310 nan 0.000 0.467 204 L N 2.442 123.734 121.223 0.116 0.000 2.042 204 L HA 0.006 4.346 4.340 -0.001 0.000 0.210 204 L C 2.339 179.214 176.870 0.008 0.000 1.076 204 L CA 1.940 56.816 54.840 0.059 0.000 0.749 204 L CB -1.435 40.701 42.059 0.128 0.000 0.893 204 L HN 0.316 nan 8.230 nan 0.000 0.432 205 G N -1.585 107.290 108.800 0.125 0.000 2.469 205 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.220 205 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.220 205 G C 1.312 176.228 174.900 0.028 0.000 1.136 205 G CA 1.230 46.391 45.100 0.102 0.000 0.759 205 G HN 0.465 nan 8.290 nan 0.000 0.562 206 Y N 0.381 120.831 120.300 0.249 0.000 2.220 206 Y HA 0.025 4.575 4.550 -0.001 0.000 0.291 206 Y C 2.996 178.983 175.900 0.144 0.000 1.129 206 Y CA 0.060 58.326 58.100 0.277 0.000 1.161 206 Y CB -0.931 37.788 38.460 0.431 0.000 0.997 206 Y HN 0.037 nan 8.280 nan 0.000 0.522 207 V N 0.229 120.205 119.914 0.104 0.000 2.287 207 V HA -0.306 3.813 4.120 -0.001 0.000 0.248 207 V C 2.380 178.210 176.094 -0.440 0.000 1.053 207 V CA 1.734 63.844 62.300 -0.315 0.000 1.027 207 V CB -0.917 30.612 31.823 -0.491 0.000 0.646 207 V HN 0.358 nan 8.190 nan 0.000 0.447 208 L N -1.279 119.814 121.223 -0.217 0.000 2.017 208 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 208 L C 2.604 179.421 176.870 -0.088 0.000 1.073 208 L CA 1.355 56.139 54.840 -0.093 0.000 0.745 208 L CB -0.518 41.520 42.059 -0.036 0.000 0.894 208 L HN 0.290 nan 8.230 nan 0.000 0.432 209 M N -1.296 118.277 119.600 -0.044 0.000 2.296 209 M HA -0.209 4.270 4.480 -0.001 0.000 0.265 209 M C 2.270 178.514 176.300 -0.093 0.000 1.064 209 M CA 1.519 56.747 55.300 -0.121 0.000 1.109 209 M CB -1.011 31.606 32.600 0.029 0.000 1.396 209 M HN 0.243 nan 8.290 nan 0.000 0.430 210 Y N 0.242 120.439 120.300 -0.172 0.000 2.242 210 Y HA -0.222 4.327 4.550 -0.000 0.000 0.291 210 Y C 1.866 177.675 175.900 -0.151 0.000 1.137 210 Y CA 1.534 59.530 58.100 -0.174 0.000 1.181 210 Y CB -0.389 37.977 38.460 -0.157 0.000 0.989 210 Y HN 0.012 nan 8.280 nan 0.000 0.527 211 F N 0.748 120.517 119.950 -0.301 0.000 2.234 211 F HA -0.164 4.362 4.527 -0.001 0.000 0.299 211 F C 2.146 177.875 175.800 -0.119 0.000 1.087 211 F CA 1.082 58.813 58.000 -0.448 0.000 1.340 211 F CB -0.983 37.949 39.000 -0.114 0.000 1.031 211 F HN 0.189 nan 8.300 nan 0.000 0.500 212 N N -0.418 118.258 118.700 -0.039 0.000 2.290 212 N HA -0.051 4.689 4.740 -0.001 0.000 0.179 212 N C 1.825 177.219 175.510 -0.193 0.000 1.016 212 N CA 0.604 53.515 53.050 -0.232 0.000 0.871 212 N CB -0.237 37.762 38.487 -0.814 0.000 0.987 212 N HN 0.140 nan 8.380 nan 0.000 0.431 213 L N -0.559 120.547 121.223 -0.194 0.000 2.354 213 L HA 0.252 4.592 4.340 -0.001 0.000 0.212 213 L C 1.627 178.482 176.870 -0.025 0.000 1.091 213 L CA 1.032 55.821 54.840 -0.084 0.000 0.828 213 L CB -0.625 41.362 42.059 -0.120 0.000 0.973 213 L HN 0.349 nan 8.230 nan 0.000 0.461 214 G N -1.069 107.716 108.800 -0.026 0.000 2.317 214 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.227 214 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.227 214 G C 0.323 175.169 174.900 -0.089 0.000 1.042 214 G CA 0.387 45.474 45.100 -0.022 0.000 0.623 214 G HN 0.672 nan 8.290 nan 0.000 0.509 215 S N -0.897 114.770 115.700 -0.056 0.000 2.565 215 S HA 0.683 5.153 4.470 -0.001 0.000 0.274 215 S C -0.796 173.766 174.600 -0.064 0.000 1.144 215 S CA -0.856 57.371 58.200 0.045 0.000 0.849 215 S CB 1.788 65.005 63.200 0.029 0.000 1.103 215 S HN 0.852 nan 8.310 nan 0.000 0.455 216 L N 2.237 123.355 121.223 -0.174 0.000 2.399 216 L HA 0.424 4.764 4.340 -0.001 0.000 0.266 216 L C -1.042 175.434 176.870 -0.657 0.000 1.114 216 L CA -2.315 52.150 54.840 -0.625 0.000 0.804 216 L CB 0.942 42.328 42.059 -1.122 0.000 1.146 216 L HN 0.563 nan 8.230 nan 0.000 0.451 217 P HA -0.173 nan 4.420 nan 0.000 0.218 217 P C 0.707 177.913 177.300 -0.157 0.000 1.148 217 P CA 1.529 64.439 63.100 -0.316 0.000 0.822 217 P CB -0.058 31.544 31.700 -0.163 0.000 0.784 218 W N -0.084 121.196 121.300 -0.033 0.000 3.388 218 W HA 0.428 5.088 4.660 -0.000 0.000 0.324 218 W C 0.544 177.032 176.519 -0.052 0.000 1.250 218 W CA -0.849 56.467 57.345 -0.050 0.000 1.809 218 W CB -1.279 28.131 29.460 -0.083 0.000 1.083 218 W HN -0.079 nan 8.180 nan 0.000 0.685 219 Q N 1.520 121.248 119.800 -0.120 0.000 2.267 219 Q HA 0.414 4.753 4.340 -0.001 0.000 0.255 219 Q C 1.042 177.043 176.000 0.002 0.000 0.923 219 Q CA 0.380 56.149 55.803 -0.057 0.000 0.925 219 Q CB 0.897 29.552 28.738 -0.137 0.000 1.195 219 Q HN 0.473 nan 8.270 nan 0.000 0.417 220 G N 4.258 113.077 108.800 0.033 0.000 2.353 220 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.294 220 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.294 220 G C 0.238 175.156 174.900 0.029 0.000 1.077 220 G CA 0.204 45.322 45.100 0.030 0.000 1.098 220 G HN 0.738 nan 8.290 nan 0.000 0.511 221 L N -0.117 121.130 121.223 0.040 0.000 2.341 221 L HA 0.176 4.516 4.340 -0.001 0.000 0.214 221 L C 1.728 178.607 176.870 0.016 0.000 1.115 221 L CA 0.677 55.536 54.840 0.033 0.000 0.820 221 L CB -0.059 42.026 42.059 0.043 0.000 0.944 221 L HN 0.477 nan 8.230 nan 0.000 0.452 222 K N 1.532 121.939 120.400 0.012 0.000 5.349 222 K HA -0.190 4.130 4.320 -0.001 0.000 0.360 222 K C -0.236 176.359 176.600 -0.008 0.000 0.960 222 K CA 0.520 56.807 56.287 0.000 0.000 1.134 222 K CB -0.702 31.799 32.500 0.003 0.000 1.782 222 K HN 0.316 nan 8.250 nan 0.000 0.408 223 A N 2.528 125.336 122.820 -0.021 0.000 2.621 223 A HA 0.814 5.134 4.320 -0.001 0.000 0.267 223 A C 0.509 178.075 177.584 -0.030 0.000 1.506 223 A CA 0.339 52.359 52.037 -0.028 0.000 0.873 223 A CB 0.327 19.301 19.000 -0.044 0.000 1.577 223 A HN 0.935 nan 8.150 nan 0.000 0.536 224 A N -1.662 121.138 122.820 -0.034 0.000 2.250 224 A HA 0.471 4.791 4.320 -0.001 0.000 0.283 224 A C 1.507 179.067 177.584 -0.039 0.000 1.206 224 A CA 0.606 52.625 52.037 -0.031 0.000 0.840 224 A CB -0.698 18.286 19.000 -0.026 0.000 1.220 224 A HN 1.434 nan 8.150 nan 0.000 0.505 225 T N -1.746 112.788 114.554 -0.032 0.000 3.035 225 T HA -0.009 4.341 4.350 -0.001 0.000 0.268 225 T C 0.886 175.561 174.700 -0.040 0.000 1.109 225 T CA 1.124 63.204 62.100 -0.033 0.000 1.119 225 T CB -0.437 68.417 68.868 -0.022 0.000 0.900 225 T HN 0.595 nan 8.240 nan 0.000 0.503 226 K N 0.990 121.365 120.400 -0.041 0.000 2.402 226 K HA 0.062 4.382 4.320 -0.001 0.000 0.265 226 K C 1.655 178.217 176.600 -0.064 0.000 0.978 226 K CA -0.267 55.994 56.287 -0.044 0.000 0.913 226 K CB 0.305 32.782 32.500 -0.039 0.000 0.954 226 K HN 0.057 nan 8.250 nan 0.000 0.511 227 R N 0.767 121.233 120.500 -0.057 0.000 2.117 227 R HA -0.164 4.176 4.340 -0.001 0.000 0.243 227 R C 0.475 176.699 176.300 -0.127 0.000 1.143 227 R CA 1.559 57.617 56.100 -0.070 0.000 0.968 227 R CB 0.069 30.348 30.300 -0.036 0.000 0.863 227 R HN 0.522 nan 8.270 nan 0.000 0.444 228 Q N -0.011 119.716 119.800 -0.122 0.000 2.357 228 Q HA 0.091 4.431 4.340 -0.001 0.000 0.266 228 Q C -0.102 175.780 176.000 -0.197 0.000 1.021 228 Q CA -0.197 55.499 55.803 -0.178 0.000 0.784 228 Q CB 1.758 30.456 28.738 -0.067 0.000 1.243 228 Q HN -0.014 nan 8.270 nan 0.000 0.465 229 K N 3.027 123.213 120.400 -0.356 0.000 2.308 229 K HA -0.008 4.311 4.320 -0.001 0.000 0.197 229 K C 0.421 176.945 176.600 -0.126 0.000 1.049 229 K CA 0.487 56.632 56.287 -0.238 0.000 0.991 229 K CB 0.408 32.742 32.500 -0.276 0.000 0.836 229 K HN 0.553 nan 8.250 nan 0.000 0.500 230 Y N 1.636 121.913 120.300 -0.037 0.000 2.483 230 Y HA -0.117 4.433 4.550 -0.001 0.000 0.291 230 Y C 2.034 177.849 175.900 -0.141 0.000 1.143 230 Y CA 0.971 59.027 58.100 -0.073 0.000 1.289 230 Y CB -0.604 37.841 38.460 -0.025 0.000 0.983 230 Y HN 0.269 nan 8.280 nan 0.000 0.556 231 E N 0.521 120.731 120.200 0.016 0.000 2.072 231 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 231 E C 2.181 178.740 176.600 -0.067 0.000 0.985 231 E CA 1.121 57.498 56.400 -0.038 0.000 0.801 231 E CB 0.028 29.710 29.700 -0.030 0.000 0.750 231 E HN 0.327 nan 8.360 nan 0.000 0.452 232 R N -0.026 120.447 120.500 -0.045 0.000 2.066 232 R HA -0.051 4.289 4.340 -0.001 0.000 0.232 232 R C 2.511 178.781 176.300 -0.050 0.000 1.131 232 R CA 1.526 57.606 56.100 -0.034 0.000 0.955 232 R CB -0.455 29.839 30.300 -0.011 0.000 0.851 232 R HN 0.279 nan 8.270 nan 0.000 0.432 233 I N 0.697 121.235 120.570 -0.052 0.000 2.118 233 I HA -0.330 3.840 4.170 -0.001 0.000 0.241 233 I C 2.299 178.214 176.117 -0.335 0.000 1.070 233 I CA 1.386 62.621 61.300 -0.108 0.000 1.327 233 I CB -0.461 37.500 38.000 -0.065 0.000 1.034 233 I HN 0.115 nan 8.210 nan 0.000 0.405 234 S N 0.388 115.790 115.700 -0.496 0.000 2.372 234 S HA -0.223 4.247 4.470 -0.001 0.000 0.227 234 S C 1.887 176.301 174.600 -0.310 0.000 1.044 234 S CA 1.553 59.368 58.200 -0.640 0.000 1.050 234 S CB -0.332 62.585 63.200 -0.471 0.000 0.901 234 S HN 0.431 nan 8.310 nan 0.000 0.447 235 E N 1.137 121.228 120.200 -0.181 0.000 2.017 235 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 235 E C 2.128 178.692 176.600 -0.060 0.000 0.997 235 E CA 1.092 57.437 56.400 -0.092 0.000 0.804 235 E CB -0.554 29.115 29.700 -0.052 0.000 0.757 235 E HN 0.304 nan 8.360 nan 0.000 0.448 236 K N 1.649 122.032 120.400 -0.030 0.000 2.074 236 K HA -0.196 4.124 4.320 -0.001 0.000 0.209 236 K C 2.033 178.672 176.600 0.065 0.000 1.048 236 K CA 1.802 58.127 56.287 0.063 0.000 0.926 236 K CB -0.188 32.402 32.500 0.150 0.000 0.713 236 K HN -0.000 nan 8.250 nan 0.000 0.444 237 K N -0.395 119.912 120.400 -0.156 0.000 2.025 237 K HA -0.079 4.240 4.320 -0.001 0.000 0.207 237 K C 1.986 178.474 176.600 -0.187 0.000 1.049 237 K CA 1.800 57.823 56.287 -0.440 0.000 0.933 237 K CB -0.076 31.886 32.500 -0.896 0.000 0.714 237 K HN 0.170 nan 8.250 nan 0.000 0.438 238 M N 0.003 119.532 119.600 -0.119 0.000 2.419 238 M HA -0.049 4.431 4.480 -0.001 0.000 0.264 238 M C 1.720 178.030 176.300 0.016 0.000 1.082 238 M CA 0.942 56.222 55.300 -0.033 0.000 1.119 238 M CB 0.375 32.958 32.600 -0.030 0.000 1.398 238 M HN 0.019 nan 8.290 nan 0.000 0.453 239 S N -0.591 115.124 115.700 0.025 0.000 2.496 239 S HA 0.023 4.493 4.470 -0.001 0.000 0.224 239 S C 0.769 175.422 174.600 0.089 0.000 0.996 239 S CA 0.482 58.713 58.200 0.052 0.000 0.927 239 S CB -0.025 63.202 63.200 0.045 0.000 0.774 239 S HN 0.347 nan 8.310 nan 0.000 0.524 240 T N 5.130 119.762 114.554 0.130 0.000 2.747 240 T HA 0.292 4.642 4.350 -0.001 0.000 0.301 240 T C -2.436 172.377 174.700 0.189 0.000 0.952 240 T CA -1.293 60.918 62.100 0.185 0.000 0.983 240 T CB 1.006 70.054 68.868 0.300 0.000 0.930 240 T HN 0.160 nan 8.240 nan 0.000 0.494 241 P HA 0.276 nan 4.420 nan 0.000 0.275 241 P C 0.946 178.358 177.300 0.186 0.000 1.228 241 P CA -0.455 62.735 63.100 0.150 0.000 0.786 241 P CB 1.073 32.843 31.700 0.116 0.000 0.927 242 I N 1.229 121.917 120.570 0.197 0.000 2.236 242 I HA -0.316 3.854 4.170 -0.001 0.000 0.249 242 I C 1.969 178.208 176.117 0.203 0.000 1.102 242 I CA 1.758 63.194 61.300 0.226 0.000 1.365 242 I CB -0.571 37.556 38.000 0.212 0.000 1.051 242 I HN 0.346 nan 8.210 nan 0.000 0.420 243 E N 0.163 120.462 120.200 0.166 0.000 2.204 243 E HA -0.130 4.220 4.350 -0.001 0.000 0.195 243 E C 2.199 178.887 176.600 0.147 0.000 0.990 243 E CA 0.900 57.390 56.400 0.149 0.000 0.821 243 E CB -0.243 29.529 29.700 0.119 0.000 0.750 243 E HN 0.324 nan 8.360 nan 0.000 0.477 244 V N 0.248 120.249 119.914 0.145 0.000 2.446 244 V HA -0.103 4.017 4.120 -0.001 0.000 0.244 244 V C 2.046 178.230 176.094 0.150 0.000 1.039 244 V CA 0.895 63.274 62.300 0.133 0.000 1.045 244 V CB -0.296 31.599 31.823 0.119 0.000 0.681 244 V HN 0.209 nan 8.190 nan 0.000 0.459 245 L N 0.514 121.845 121.223 0.179 0.000 2.017 245 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 245 L C 2.026 179.003 176.870 0.178 0.000 1.073 245 L CA 2.274 57.221 54.840 0.179 0.000 0.745 245 L CB -0.682 41.532 42.059 0.259 0.000 0.894 245 L HN 0.395 nan 8.230 nan 0.000 0.432 246 C N -0.002 119.429 119.300 0.218 0.000 2.578 246 C HA 0.118 4.578 4.460 -0.001 0.000 0.285 246 C C 1.176 176.362 174.990 0.327 0.000 1.297 246 C CA -0.888 58.288 59.018 0.264 0.000 1.690 246 C CB -1.945 25.969 27.740 0.289 0.000 1.773 246 C HN 0.299 nan 8.230 nan 0.000 0.594 247 K N 1.373 121.920 120.400 0.245 0.000 2.472 247 K HA 0.268 4.588 4.320 -0.001 0.000 0.280 247 K C 1.208 177.884 176.600 0.126 0.000 1.028 247 K CA 1.304 57.694 56.287 0.171 0.000 1.045 247 K CB -0.061 32.511 32.500 0.119 0.000 0.902 247 K HN 0.563 nan 8.250 nan 0.000 0.478 248 G N 2.972 111.772 108.800 0.000 0.000 2.157 248 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.248 248 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.248 248 G C -0.790 173.778 174.900 -0.553 0.000 0.979 248 G CA 0.207 45.157 45.100 -0.250 0.000 0.650 248 G HN 0.598 nan 8.290 nan 0.000 0.529 249 Y N -0.500 119.852 120.300 0.086 0.000 2.602 249 Y HA 0.607 5.157 4.550 -0.000 0.000 0.342 249 Y C -2.077 173.953 175.900 0.217 0.000 1.029 249 Y CA -2.517 55.653 58.100 0.117 0.000 1.080 249 Y CB 1.055 39.526 38.460 0.019 0.000 1.284 249 Y HN -0.056 nan 8.280 nan 0.000 0.485 250 P HA 0.007 nan 4.420 nan 0.000 0.264 250 P C 0.569 178.121 177.300 0.420 0.000 1.193 250 P CA 0.383 63.726 63.100 0.406 0.000 0.763 250 P CB 0.772 32.749 31.700 0.462 0.000 0.810 251 S N 1.879 117.728 115.700 0.248 0.000 2.423 251 S HA -0.272 4.198 4.470 -0.001 0.000 0.238 251 S C 1.496 176.191 174.600 0.158 0.000 1.028 251 S CA 1.417 59.736 58.200 0.200 0.000 1.000 251 S CB -0.722 62.552 63.200 0.123 0.000 0.797 251 S HN 0.409 nan 8.310 nan 0.000 0.487 252 E N 0.943 121.180 120.200 0.062 0.000 2.219 252 E HA -0.056 4.294 4.350 -0.001 0.000 0.198 252 E C 1.373 177.888 176.600 -0.141 0.000 0.998 252 E CA 1.360 57.655 56.400 -0.175 0.000 0.818 252 E CB -0.548 28.929 29.700 -0.371 0.000 0.741 252 E HN 0.748 nan 8.360 nan 0.000 0.477 253 F N -0.133 119.961 119.950 0.240 0.000 2.163 253 F HA -0.022 4.505 4.527 -0.001 0.000 0.297 253 F C 2.296 178.266 175.800 0.283 0.000 1.094 253 F CA 0.990 59.179 58.000 0.314 0.000 1.290 253 F CB -0.641 38.515 39.000 0.259 0.000 1.017 253 F HN 0.035 nan 8.300 nan 0.000 0.483 254 A N -0.420 122.640 122.820 0.400 0.000 1.930 254 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 254 A C 2.171 179.900 177.584 0.241 0.000 1.175 254 A CA 2.059 54.277 52.037 0.301 0.000 0.627 254 A CB -1.297 17.852 19.000 0.248 0.000 0.815 254 A HN 0.335 nan 8.150 nan 0.000 0.443 255 T N -1.515 113.151 114.554 0.188 0.000 2.881 255 T HA -0.142 4.207 4.350 -0.001 0.000 0.270 255 T C 1.693 176.488 174.700 0.159 0.000 1.068 255 T CA 1.540 63.722 62.100 0.138 0.000 1.131 255 T CB -0.382 68.515 68.868 0.048 0.000 0.871 255 T HN 0.590 nan 8.240 nan 0.000 0.479 256 Y N 1.614 121.944 120.300 0.049 0.000 2.109 256 Y HA -0.005 4.545 4.550 -0.001 0.000 0.285 256 Y C 2.052 178.063 175.900 0.185 0.000 1.131 256 Y CA 1.102 59.251 58.100 0.082 0.000 1.121 256 Y CB -0.465 38.090 38.460 0.158 0.000 0.987 256 Y HN 0.055 nan 8.280 nan 0.000 0.495 257 L N 0.362 121.784 121.223 0.332 0.000 2.012 257 L HA -0.295 4.045 4.340 -0.001 0.000 0.210 257 L C 2.367 179.297 176.870 0.099 0.000 1.073 257 L CA 1.501 56.454 54.840 0.188 0.000 0.748 257 L CB -0.725 41.479 42.059 0.241 0.000 0.891 257 L HN 0.355 nan 8.230 nan 0.000 0.431 258 N N -0.134 118.650 118.700 0.140 0.000 2.069 258 N HA -0.254 4.486 4.740 -0.001 0.000 0.191 258 N C 1.817 177.363 175.510 0.060 0.000 1.031 258 N CA 1.638 54.750 53.050 0.104 0.000 0.852 258 N CB -0.373 38.190 38.487 0.126 0.000 1.018 258 N HN 0.214 nan 8.380 nan 0.000 0.423 259 F N 1.761 121.688 119.950 -0.039 0.000 2.126 259 F HA -0.237 4.289 4.527 -0.001 0.000 0.299 259 F C 2.495 178.219 175.800 -0.127 0.000 1.096 259 F CA 1.265 59.221 58.000 -0.073 0.000 1.255 259 F CB -0.436 38.542 39.000 -0.037 0.000 0.997 259 F HN 0.054 nan 8.300 nan 0.000 0.479 260 C N 1.006 120.240 119.300 -0.110 0.000 2.440 260 C HA -0.105 4.355 4.460 -0.001 0.000 0.278 260 C C 2.745 177.630 174.990 -0.176 0.000 1.295 260 C CA 0.691 59.598 59.018 -0.186 0.000 1.738 260 C CB -1.199 26.442 27.740 -0.165 0.000 1.987 260 C HN 0.410 nan 8.230 nan 0.000 0.492 261 R N 1.537 121.970 120.500 -0.110 0.000 2.115 261 R HA -0.087 4.253 4.340 -0.001 0.000 0.230 261 R C 2.381 178.613 176.300 -0.114 0.000 1.111 261 R CA 1.699 57.759 56.100 -0.066 0.000 0.976 261 R CB -0.808 29.491 30.300 -0.003 0.000 0.870 261 R HN 0.726 nan 8.270 nan 0.000 0.445 262 S N 0.696 116.280 115.700 -0.193 0.000 2.414 262 S HA 0.001 4.471 4.470 -0.001 0.000 0.227 262 S C 1.265 175.701 174.600 -0.273 0.000 1.022 262 S CA 0.023 58.090 58.200 -0.221 0.000 0.958 262 S CB -0.352 62.690 63.200 -0.264 0.000 0.797 262 S HN 0.112 nan 8.310 nan 0.000 0.493 263 L N 2.317 123.317 121.223 -0.372 0.000 2.543 263 L HA 0.113 4.452 4.340 -0.001 0.000 0.285 263 L C 1.034 177.777 176.870 -0.211 0.000 1.236 263 L CA 0.047 54.685 54.840 -0.337 0.000 0.871 263 L CB 0.185 42.033 42.059 -0.351 0.000 1.121 263 L HN 0.285 nan 8.230 nan 0.000 0.501 264 R N 1.266 121.649 120.500 -0.195 0.000 2.528 264 R HA 0.073 4.413 4.340 -0.001 0.000 0.271 264 R C 0.872 177.087 176.300 -0.141 0.000 1.056 264 R CA -0.578 55.425 56.100 -0.162 0.000 1.117 264 R CB 0.585 30.784 30.300 -0.167 0.000 1.085 264 R HN 0.490 nan 8.270 nan 0.000 0.530 265 F N 2.028 121.789 119.950 -0.316 0.000 2.111 265 F HA -0.311 4.215 4.527 -0.001 0.000 0.300 265 F C 1.248 176.843 175.800 -0.341 0.000 1.088 265 F CA 2.545 60.371 58.000 -0.290 0.000 1.243 265 F CB 0.039 38.789 39.000 -0.417 0.000 0.996 265 F HN 0.679 nan 8.300 nan 0.000 0.483 266 D N -2.433 117.755 120.400 -0.353 0.000 2.369 266 D HA 0.054 4.693 4.640 -0.001 0.000 0.211 266 D C -0.117 176.029 176.300 -0.256 0.000 1.077 266 D CA -0.194 53.462 54.000 -0.573 0.000 0.842 266 D CB -0.548 39.935 40.800 -0.528 0.000 0.947 266 D HN 0.068 nan 8.370 nan 0.000 0.509 267 D N 1.624 121.905 120.400 -0.199 0.000 2.424 267 D HA 0.023 4.663 4.640 -0.001 0.000 0.244 267 D C 0.074 176.308 176.300 -0.111 0.000 1.134 267 D CA 0.099 54.017 54.000 -0.137 0.000 0.881 267 D CB 1.027 41.730 40.800 -0.162 0.000 1.191 267 D HN 0.173 nan 8.370 nan 0.000 0.445 268 K N 3.136 123.505 120.400 -0.050 0.000 2.297 268 K HA 0.284 4.604 4.320 -0.001 0.000 0.286 268 K C -2.474 174.072 176.600 -0.090 0.000 1.053 268 K CA -1.288 54.989 56.287 -0.016 0.000 0.940 268 K CB 0.627 33.168 32.500 0.069 0.000 1.019 268 K HN 0.050 nan 8.250 nan 0.000 0.475 269 P HA 0.015 nan 4.420 nan 0.000 0.275 269 P C -1.127 175.934 177.300 -0.399 0.000 1.228 269 P CA -0.292 62.600 63.100 -0.346 0.000 0.786 269 P CB 0.577 31.925 31.700 -0.586 0.000 0.927 270 D N 2.002 122.348 120.400 -0.091 0.000 2.517 270 D HA 0.024 4.664 4.640 -0.001 0.000 0.220 270 D C 0.468 176.752 176.300 -0.027 0.000 1.158 270 D CA -0.038 53.949 54.000 -0.022 0.000 0.992 270 D CB -0.109 40.694 40.800 0.004 0.000 1.058 270 D HN 0.268 nan 8.370 nan 0.000 0.516 271 Y N 1.088 121.455 120.300 0.113 0.000 2.128 271 Y HA -0.283 4.267 4.550 -0.001 0.000 0.284 271 Y C 2.766 178.711 175.900 0.075 0.000 1.154 271 Y CA 1.409 59.570 58.100 0.101 0.000 1.149 271 Y CB -0.634 37.883 38.460 0.095 0.000 0.976 271 Y HN 0.356 nan 8.280 nan 0.000 0.505 272 S N -0.710 115.130 115.700 0.232 0.000 2.383 272 S HA -0.320 4.150 4.470 -0.001 0.000 0.229 272 S C 1.851 176.501 174.600 0.084 0.000 1.030 272 S CA 1.433 59.715 58.200 0.136 0.000 1.002 272 S CB -1.303 61.966 63.200 0.116 0.000 0.829 272 S HN 0.572 nan 8.310 nan 0.000 0.467 273 Y N 2.759 123.013 120.300 -0.076 0.000 2.128 273 Y HA -0.055 4.494 4.550 -0.000 0.000 0.284 273 Y C 1.966 177.738 175.900 -0.214 0.000 1.154 273 Y CA 1.211 59.199 58.100 -0.186 0.000 1.149 273 Y CB -0.564 37.692 38.460 -0.341 0.000 0.976 273 Y HN 0.190 nan 8.280 nan 0.000 0.505 274 L N -0.289 120.820 121.223 -0.189 0.000 2.046 274 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 274 L C 2.660 179.495 176.870 -0.058 0.000 1.077 274 L CA 1.513 56.244 54.840 -0.181 0.000 0.747 274 L CB -0.533 41.594 42.059 0.113 0.000 0.896 274 L HN 0.122 nan 8.230 nan 0.000 0.432 275 R N -0.344 120.186 120.500 0.050 0.000 2.092 275 R HA -0.192 4.147 4.340 -0.001 0.000 0.231 275 R C 2.292 178.584 176.300 -0.013 0.000 1.119 275 R CA 1.238 57.394 56.100 0.093 0.000 0.970 275 R CB -0.200 30.151 30.300 0.085 0.000 0.864 275 R HN 0.275 nan 8.270 nan 0.000 0.440 276 Q N 1.258 120.995 119.800 -0.106 0.000 2.061 276 Q HA -0.137 4.203 4.340 -0.001 0.000 0.204 276 Q C 1.914 177.773 176.000 -0.235 0.000 0.984 276 Q CA 1.549 57.270 55.803 -0.137 0.000 0.846 276 Q CB -0.288 28.369 28.738 -0.134 0.000 0.902 276 Q HN 0.317 nan 8.270 nan 0.000 0.421 277 L N -0.714 120.221 121.223 -0.480 0.000 2.012 277 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 277 L C 2.141 178.737 176.870 -0.457 0.000 1.073 277 L CA 1.402 55.884 54.840 -0.597 0.000 0.748 277 L CB -0.476 41.005 42.059 -0.964 0.000 0.891 277 L HN 0.265 nan 8.230 nan 0.000 0.431 278 F N -0.444 119.396 119.950 -0.182 0.000 2.163 278 F HA -0.093 4.434 4.527 -0.001 0.000 0.297 278 F C 2.718 178.484 175.800 -0.056 0.000 1.094 278 F CA 0.926 58.839 58.000 -0.146 0.000 1.290 278 F CB -0.650 38.248 39.000 -0.170 0.000 1.017 278 F HN -0.108 nan 8.300 nan 0.000 0.483 279 R N 0.456 121.002 120.500 0.076 0.000 2.081 279 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 279 R C 1.896 178.205 176.300 0.015 0.000 1.131 279 R CA 1.714 57.804 56.100 -0.016 0.000 0.960 279 R CB -0.951 29.323 30.300 -0.042 0.000 0.856 279 R HN 0.448 nan 8.270 nan 0.000 0.436 280 N N 0.576 119.308 118.700 0.054 0.000 2.149 280 N HA -0.187 4.552 4.740 -0.001 0.000 0.188 280 N C 1.766 177.332 175.510 0.093 0.000 1.019 280 N CA 0.724 53.830 53.050 0.094 0.000 0.857 280 N CB -0.078 38.420 38.487 0.018 0.000 0.997 280 N HN 0.041 nan 8.380 nan 0.000 0.426 281 L N 0.331 121.602 121.223 0.079 0.000 2.056 281 L HA -0.033 4.307 4.340 -0.001 0.000 0.207 281 L C 1.831 178.795 176.870 0.157 0.000 1.078 281 L CA 1.329 56.232 54.840 0.105 0.000 0.749 281 L CB -0.769 41.366 42.059 0.126 0.000 0.901 281 L HN 0.062 nan 8.230 nan 0.000 0.433 282 F N 0.029 120.013 119.950 0.058 0.000 2.046 282 F HA -0.286 4.241 4.527 -0.000 0.000 0.297 282 F C 2.662 178.461 175.800 -0.002 0.000 1.123 282 F CA 2.173 60.256 58.000 0.139 0.000 1.199 282 F CB -0.486 38.525 39.000 0.018 0.000 0.972 282 F HN 0.268 nan 8.300 nan 0.000 0.474 283 H N -0.094 119.123 119.070 0.244 0.000 2.422 283 H HA -0.126 4.430 4.556 -0.001 0.000 0.298 283 H C 2.456 177.729 175.328 -0.091 0.000 1.098 283 H CA 1.628 57.715 56.048 0.065 0.000 1.315 283 H CB -0.604 29.220 29.762 0.102 0.000 1.382 283 H HN 0.324 nan 8.280 nan 0.000 0.523 284 R N 0.691 121.204 120.500 0.023 0.000 2.070 284 R HA -0.110 4.230 4.340 -0.001 0.000 0.233 284 R C 1.708 177.881 176.300 -0.212 0.000 1.137 284 R CA 1.115 57.177 56.100 -0.062 0.000 0.945 284 R CB 0.197 30.480 30.300 -0.028 0.000 0.845 284 R HN 0.212 nan 8.270 nan 0.000 0.430 285 Q N -0.292 119.270 119.800 -0.398 0.000 2.541 285 Q HA 0.011 4.351 4.340 -0.001 0.000 0.215 285 Q C 0.656 176.133 176.000 -0.871 0.000 0.977 285 Q CA 1.040 56.424 55.803 -0.698 0.000 0.934 285 Q CB 0.157 28.237 28.738 -1.097 0.000 0.988 285 Q HN 0.678 nan 8.270 nan 0.000 0.521 286 G N 1.129 109.569 108.800 -0.600 0.000 2.256 286 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.272 286 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.272 286 G C -0.571 174.092 174.900 -0.394 0.000 1.076 286 G CA -0.254 44.613 45.100 -0.389 0.000 0.882 286 G HN 0.169 nan 8.290 nan 0.000 0.497 287 F N 1.077 120.775 119.950 -0.420 0.000 2.404 287 F HA 0.622 5.148 4.527 -0.001 0.000 0.339 287 F C 1.067 176.612 175.800 -0.425 0.000 1.105 287 F CA -1.268 56.335 58.000 -0.661 0.000 1.087 287 F CB 1.702 39.771 39.000 -1.551 0.000 1.143 287 F HN 0.120 nan 8.300 nan 0.000 0.491 288 S N 1.838 117.550 115.700 0.019 0.000 2.565 288 S HA 0.112 4.582 4.470 -0.001 0.000 0.274 288 S C -0.503 174.252 174.600 0.258 0.000 1.309 288 S CA -0.479 57.791 58.200 0.117 0.000 1.043 288 S CB 0.389 63.605 63.200 0.027 0.000 0.939 288 S HN 0.548 nan 8.310 nan 0.000 0.504 289 Y N 3.136 123.557 120.300 0.201 0.000 2.930 289 Y HA 0.154 4.704 4.550 -0.001 0.000 0.386 289 Y C -0.286 175.443 175.900 -0.285 0.000 1.185 289 Y CA -1.020 57.113 58.100 0.055 0.000 1.922 289 Y CB -0.980 37.480 38.460 -0.000 0.000 2.006 289 Y HN 0.644 nan 8.280 nan 0.000 0.431 290 D N -1.276 118.913 120.400 -0.352 0.000 2.332 290 D HA 0.078 4.718 4.640 -0.001 0.000 0.252 290 D C -0.838 175.024 176.300 -0.730 0.000 1.050 290 D CA -0.616 53.120 54.000 -0.440 0.000 0.970 290 D CB 0.505 41.162 40.800 -0.239 0.000 1.141 290 D HN 0.121 nan 8.370 nan 0.000 0.485 291 Y N -0.159 119.880 120.300 -0.434 0.000 2.882 291 Y HA 0.299 4.849 4.550 -0.001 0.000 0.361 291 Y C -0.097 175.193 175.900 -1.015 0.000 1.058 291 Y CA -0.737 56.900 58.100 -0.773 0.000 1.575 291 Y CB 0.091 38.339 38.460 -0.352 0.000 1.383 291 Y HN 0.083 nan 8.280 nan 0.000 0.515 292 V N 2.472 121.957 119.914 -0.716 0.000 2.353 292 V HA 0.187 4.306 4.120 -0.001 0.000 0.264 292 V C -0.103 175.535 176.094 -0.760 0.000 1.049 292 V CA -0.552 61.422 62.300 -0.544 0.000 0.896 292 V CB -0.488 31.161 31.823 -0.290 0.000 1.025 292 V HN 0.124 nan 8.190 nan 0.000 0.475 293 F N 1.857 121.485 119.950 -0.537 0.000 2.457 293 F HA 0.437 4.963 4.527 -0.001 0.000 0.330 293 F C 1.527 176.854 175.800 -0.788 0.000 1.069 293 F CA -0.941 56.505 58.000 -0.923 0.000 1.009 293 F CB 0.473 38.365 39.000 -1.847 0.000 1.276 293 F HN 0.352 nan 8.300 nan 0.000 0.492 294 D N 0.726 120.811 120.400 -0.526 0.000 2.126 294 D HA -0.251 4.389 4.640 -0.001 0.000 0.190 294 D C 1.980 178.275 176.300 -0.008 0.000 1.001 294 D CA 2.204 56.092 54.000 -0.187 0.000 0.841 294 D CB -0.623 40.180 40.800 0.005 0.000 0.949 294 D HN 0.746 nan 8.370 nan 0.000 0.446 295 W N 1.207 122.605 121.300 0.163 0.000 2.480 295 W HA -0.049 4.611 4.660 -0.001 0.000 0.257 295 W C 1.458 178.095 176.519 0.197 0.000 1.235 295 W CA 0.567 58.066 57.345 0.257 0.000 1.218 295 W CB -1.332 28.329 29.460 0.334 0.000 1.131 295 W HN -0.051 nan 8.180 nan 0.000 0.606 296 N N 0.058 118.808 118.700 0.083 0.000 2.368 296 N HA -0.051 4.688 4.740 -0.001 0.000 0.176 296 N C 1.952 177.467 175.510 0.009 0.000 1.021 296 N CA 1.001 54.093 53.050 0.069 0.000 0.888 296 N CB -0.229 38.253 38.487 -0.008 0.000 0.995 296 N HN -0.001 nan 8.380 nan 0.000 0.437 297 M N 0.251 119.861 119.600 0.017 0.000 2.349 297 M HA 0.046 4.526 4.480 -0.001 0.000 0.266 297 M C 1.573 177.884 176.300 0.019 0.000 1.076 297 M CA 0.580 55.926 55.300 0.078 0.000 1.126 297 M CB -0.519 32.121 32.600 0.066 0.000 1.392 297 M HN 0.179 nan 8.290 nan 0.000 0.440 298 L N 1.744 122.968 121.223 0.002 0.000 2.270 298 L HA -0.223 4.117 4.340 -0.001 0.000 0.217 298 L C 2.280 179.079 176.870 -0.119 0.000 1.107 298 L CA 1.768 56.578 54.840 -0.051 0.000 0.772 298 L CB -0.585 41.425 42.059 -0.082 0.000 0.902 298 L HN 0.346 nan 8.230 nan 0.000 0.439 299 K N -2.585 117.667 120.400 -0.247 0.000 2.504 299 K HA -0.101 4.219 4.320 -0.001 0.000 0.195 299 K C 0.797 177.132 176.600 -0.443 0.000 1.036 299 K CA 1.129 57.173 56.287 -0.404 0.000 0.984 299 K CB -0.271 31.874 32.500 -0.592 0.000 0.788 299 K HN 0.222 nan 8.250 nan 0.000 0.488 300 F N 0.946 120.901 119.950 0.009 0.000 2.688 300 F HA 0.380 4.906 4.527 -0.001 0.000 0.310 300 F C 0.917 176.711 175.800 -0.010 0.000 1.098 300 F CA -0.127 57.873 58.000 -0.000 0.000 1.228 300 F CB 1.099 40.097 39.000 -0.002 0.000 1.042 300 F HN 0.272 nan 8.300 nan 0.000 0.557 301 G N 0.000 108.860 108.800 0.100 0.000 5.446 301 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 301 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 301 G CA 0.000 45.130 45.100 0.049 0.000 0.502 301 G HN 0.000 nan 8.290 nan 0.000 0.925