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 2q0o_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVNGNLRSLI DMLEAAQDGH MIKIALRSFA HSCGYDRFAY LQKDGTQVRT DATA SEQUENCE FHSYPGPWES IYLGSDYFNI DPVLAEAKRR RDVFFWTADA WPARGSSPLR DATA SEQUENCE RFRDEAISHG IRCGVTIPVE GSYGSAMMLT FASPERKVDI SGVLDPKKAV DATA SEQUENCE QLLMMVHYQL KIIAAKTVLN PKQMLSPREM LCLVWASKGK TASVTANLTG DATA SEQUENCE INARTVQHYL DKARAKLDAE SVPQLVAIAK DRGLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.616 174.600 0.026 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 3 V N 3.690 123.617 119.914 0.021 0.000 2.231 3 V HA -0.217 3.905 4.120 0.004 0.000 0.248 3 V C 2.078 178.257 176.094 0.141 0.000 1.054 3 V CA 2.874 65.209 62.300 0.057 0.000 1.015 3 V CB -0.952 30.897 31.823 0.043 0.000 0.638 3 V HN 0.656 nan 8.190 nan 0.000 0.444 4 N N 0.529 119.284 118.700 0.092 0.000 2.364 4 N HA -0.077 4.665 4.740 0.004 0.000 0.183 4 N C 1.669 177.219 175.510 0.065 0.000 1.022 4 N CA 1.450 54.546 53.050 0.078 0.000 0.883 4 N CB -0.635 37.881 38.487 0.048 0.000 0.965 4 N HN 0.668 nan 8.380 nan 0.000 0.438 5 G N 1.281 110.118 108.800 0.061 0.000 2.394 5 G HA2 -0.181 3.781 3.960 0.004 0.000 0.215 5 G HA3 -0.181 3.781 3.960 0.004 0.000 0.215 5 G C 1.506 176.449 174.900 0.072 0.000 1.165 5 G CA 0.255 45.384 45.100 0.048 0.000 0.784 5 G HN 0.289 nan 8.290 nan 0.000 0.535 6 N N 0.461 119.234 118.700 0.121 0.000 2.244 6 N HA -0.075 4.667 4.740 0.004 0.000 0.183 6 N C 2.026 177.672 175.510 0.226 0.000 1.016 6 N CA 0.720 53.885 53.050 0.192 0.000 0.866 6 N CB -0.254 38.365 38.487 0.219 0.000 0.980 6 N HN 0.281 nan 8.380 nan 0.000 0.430 7 L N 1.883 123.211 121.223 0.176 0.000 2.027 7 L HA -0.056 4.286 4.340 0.004 0.000 0.206 7 L C 2.148 178.958 176.870 -0.100 0.000 1.074 7 L CA 1.547 56.321 54.840 -0.110 0.000 0.745 7 L CB -0.452 41.559 42.059 -0.080 0.000 0.898 7 L HN -0.039 nan 8.230 nan 0.000 0.433 8 R N -1.060 119.424 120.500 -0.027 0.000 2.120 8 R HA -0.133 4.209 4.340 0.004 0.000 0.234 8 R C 2.508 178.793 176.300 -0.025 0.000 1.123 8 R CA 1.328 57.411 56.100 -0.027 0.000 0.975 8 R CB -0.561 29.735 30.300 -0.007 0.000 0.866 8 R HN 0.489 nan 8.270 nan 0.000 0.446 9 S N 0.937 116.635 115.700 -0.002 0.000 2.383 9 S HA -0.099 4.373 4.470 0.004 0.000 0.227 9 S C 1.886 176.478 174.600 -0.013 0.000 1.026 9 S CA 0.812 59.016 58.200 0.006 0.000 0.981 9 S CB -0.092 63.129 63.200 0.035 0.000 0.818 9 S HN 0.236 nan 8.310 nan 0.000 0.472 10 L N 1.816 123.016 121.223 -0.039 0.000 2.017 10 L HA 0.057 4.399 4.340 0.004 0.000 0.208 10 L C 2.067 178.879 176.870 -0.097 0.000 1.073 10 L CA 1.751 56.539 54.840 -0.087 0.000 0.745 10 L CB -0.704 41.209 42.059 -0.243 0.000 0.894 10 L HN 0.404 nan 8.230 nan 0.000 0.432 11 I N -0.131 120.376 120.570 -0.105 0.000 2.194 11 I HA -0.336 3.836 4.170 0.004 0.000 0.246 11 I C 2.018 178.101 176.117 -0.056 0.000 1.093 11 I CA 1.598 62.849 61.300 -0.082 0.000 1.355 11 I CB -0.544 37.413 38.000 -0.070 0.000 1.046 11 I HN 0.354 nan 8.210 nan 0.000 0.413 12 D N 0.249 120.624 120.400 -0.042 0.000 2.117 12 D HA -0.138 4.504 4.640 0.004 0.000 0.198 12 D C 2.244 178.526 176.300 -0.030 0.000 0.982 12 D CA 1.100 55.081 54.000 -0.030 0.000 0.828 12 D CB -0.138 40.650 40.800 -0.020 0.000 0.967 12 D HN 0.147 nan 8.370 nan 0.000 0.464 13 M N 0.211 119.793 119.600 -0.031 0.000 2.149 13 M HA -0.080 4.402 4.480 0.004 0.000 0.261 13 M C 2.284 178.560 176.300 -0.040 0.000 1.064 13 M CA 0.859 56.142 55.300 -0.029 0.000 1.102 13 M CB -0.888 31.698 32.600 -0.024 0.000 1.369 13 M HN 0.086 nan 8.290 nan 0.000 0.408 14 L N -0.707 120.484 121.223 -0.054 0.000 2.093 14 L HA -0.200 4.142 4.340 0.004 0.000 0.208 14 L C 2.396 179.234 176.870 -0.053 0.000 1.085 14 L CA 1.112 55.914 54.840 -0.063 0.000 0.755 14 L CB -0.654 41.358 42.059 -0.079 0.000 0.904 14 L HN 0.243 nan 8.230 nan 0.000 0.435 15 E N 0.746 120.920 120.200 -0.044 0.000 2.110 15 E HA -0.181 4.171 4.350 0.004 0.000 0.193 15 E C 1.970 178.551 176.600 -0.031 0.000 0.988 15 E CA 1.453 57.831 56.400 -0.038 0.000 0.804 15 E CB -0.001 29.680 29.700 -0.033 0.000 0.745 15 E HN 0.366 nan 8.360 nan 0.000 0.458 16 A N 0.046 122.850 122.820 -0.027 0.000 2.178 16 A HA 0.447 4.769 4.320 0.004 0.000 0.211 16 A C 1.205 178.778 177.584 -0.018 0.000 1.157 16 A CA 0.488 52.514 52.037 -0.020 0.000 0.780 16 A CB -0.372 18.620 19.000 -0.014 0.000 0.828 16 A HN 0.286 nan 8.150 nan 0.000 0.476 17 A N 0.147 122.951 122.820 -0.026 0.000 2.522 17 A HA 0.329 4.651 4.320 0.004 0.000 0.256 17 A C 0.974 178.546 177.584 -0.020 0.000 1.086 17 A CA -0.086 51.937 52.037 -0.024 0.000 0.763 17 A CB 0.203 19.180 19.000 -0.038 0.000 1.024 17 A HN 0.389 nan 8.150 nan 0.000 0.502 18 Q N 0.899 120.697 119.800 -0.004 0.000 2.339 18 Q HA 0.067 4.409 4.340 0.004 0.000 0.205 18 Q C -0.304 175.697 176.000 0.001 0.000 0.925 18 Q CA 1.268 57.069 55.803 -0.002 0.000 0.898 18 Q CB 0.319 29.062 28.738 0.009 0.000 1.013 18 Q HN 1.035 nan 8.270 nan 0.000 0.504 19 D N -3.243 117.168 120.400 0.018 0.000 2.652 19 D HA 0.304 4.946 4.640 0.004 0.000 0.285 19 D C 0.947 177.281 176.300 0.057 0.000 1.173 19 D CA -0.278 53.742 54.000 0.033 0.000 0.981 19 D CB -0.102 40.737 40.800 0.066 0.000 1.440 19 D HN -0.116 nan 8.370 nan 0.000 0.485 20 G N -1.153 107.700 108.800 0.089 0.000 2.442 20 G HA2 -0.351 3.611 3.960 0.004 0.000 0.219 20 G HA3 -0.351 3.611 3.960 0.004 0.000 0.219 20 G C 1.218 176.306 174.900 0.314 0.000 1.141 20 G CA 1.253 46.469 45.100 0.194 0.000 0.763 20 G HN 0.728 nan 8.290 nan 0.000 0.554 21 H N 0.058 119.215 119.070 0.144 0.000 2.387 21 H HA 0.052 4.611 4.556 0.004 0.000 0.299 21 H C 2.531 177.922 175.328 0.105 0.000 1.090 21 H CA 1.291 57.410 56.048 0.119 0.000 1.332 21 H CB 0.011 29.817 29.762 0.074 0.000 1.386 21 H HN 0.330 nan 8.280 nan 0.000 0.516 22 M N 0.035 119.643 119.600 0.012 0.000 2.229 22 M HA -0.110 4.372 4.480 0.004 0.000 0.264 22 M C 2.425 178.698 176.300 -0.046 0.000 1.063 22 M CA 1.063 56.326 55.300 -0.062 0.000 1.114 22 M CB 0.028 32.628 32.600 -0.000 0.000 1.387 22 M HN 0.248 nan 8.290 nan 0.000 0.420 23 I N 0.004 120.586 120.570 0.020 0.000 2.252 23 I HA -0.275 3.897 4.170 0.004 0.000 0.245 23 I C 2.308 178.443 176.117 0.031 0.000 1.102 23 I CA 1.240 62.552 61.300 0.021 0.000 1.385 23 I CB -0.421 37.593 38.000 0.022 0.000 1.064 23 I HN 0.265 nan 8.210 nan 0.000 0.414 24 K N 0.625 121.104 120.400 0.132 0.000 2.057 24 K HA -0.145 4.178 4.320 0.004 0.000 0.207 24 K C 2.098 178.694 176.600 -0.007 0.000 1.049 24 K CA 1.222 57.572 56.287 0.106 0.000 0.931 24 K CB -0.071 32.528 32.500 0.165 0.000 0.714 24 K HN 0.208 nan 8.250 nan 0.000 0.440 25 I N 1.288 121.800 120.570 -0.095 0.000 2.226 25 I HA -0.236 3.937 4.170 0.004 0.000 0.245 25 I C 2.522 178.609 176.117 -0.050 0.000 1.100 25 I CA 1.313 62.556 61.300 -0.095 0.000 1.374 25 I CB -1.469 36.429 38.000 -0.171 0.000 1.057 25 I HN 0.095 nan 8.210 nan 0.000 0.413 26 A N 0.907 123.690 122.820 -0.062 0.000 1.873 26 A HA -0.135 4.187 4.320 0.004 0.000 0.215 26 A C 2.408 179.971 177.584 -0.034 0.000 1.186 26 A CA 1.212 53.225 52.037 -0.040 0.000 0.616 26 A CB -0.854 18.115 19.000 -0.053 0.000 0.823 26 A HN 0.390 nan 8.150 nan 0.000 0.442 27 L N -1.090 120.048 121.223 -0.142 0.000 2.083 27 L HA -0.152 4.190 4.340 0.004 0.000 0.209 27 L C 2.796 179.658 176.870 -0.013 0.000 1.083 27 L CA 1.607 56.327 54.840 -0.201 0.000 0.752 27 L CB -0.434 41.085 42.059 -0.900 0.000 0.899 27 L HN 0.459 nan 8.230 nan 0.000 0.433 28 R N -0.171 120.314 120.500 -0.025 0.000 2.092 28 R HA -0.127 4.215 4.340 0.004 0.000 0.231 28 R C 2.377 178.577 176.300 -0.167 0.000 1.119 28 R CA 1.622 57.719 56.100 -0.005 0.000 0.970 28 R CB -0.016 30.297 30.300 0.023 0.000 0.864 28 R HN 0.254 nan 8.270 nan 0.000 0.440 29 S N 0.653 116.336 115.700 -0.029 0.000 2.356 29 S HA -0.156 4.316 4.470 0.004 0.000 0.223 29 S C 1.450 176.084 174.600 0.056 0.000 1.032 29 S CA 1.306 59.523 58.200 0.029 0.000 1.005 29 S CB -0.478 62.760 63.200 0.063 0.000 0.867 29 S HN 0.389 nan 8.310 nan 0.000 0.449 30 F N 2.998 122.921 119.950 -0.045 0.000 2.069 30 F HA -0.152 4.376 4.527 0.002 0.000 0.298 30 F C 2.380 178.139 175.800 -0.069 0.000 1.113 30 F CA 0.997 58.954 58.000 -0.073 0.000 1.214 30 F CB -1.011 37.917 39.000 -0.120 0.000 0.978 30 F HN 0.168 nan 8.300 nan 0.000 0.474 31 A N 0.095 122.856 122.820 -0.098 0.000 1.873 31 A HA -0.288 4.034 4.320 0.004 0.000 0.218 31 A C 2.168 179.768 177.584 0.025 0.000 1.193 31 A CA 2.203 54.234 52.037 -0.010 0.000 0.629 31 A CB -1.444 17.751 19.000 0.324 0.000 0.826 31 A HN 0.621 nan 8.150 nan 0.000 0.447 32 H N 0.553 119.643 119.070 0.034 0.000 2.319 32 H HA -0.107 4.450 4.556 0.003 0.000 0.299 32 H C 2.740 178.014 175.328 -0.091 0.000 1.092 32 H CA 1.816 57.863 56.048 -0.002 0.000 1.302 32 H CB -0.887 28.890 29.762 0.025 0.000 1.373 32 H HN 0.684 nan 8.280 nan 0.000 0.497 33 S N -0.347 115.349 115.700 -0.008 0.000 2.419 33 S HA -0.131 4.342 4.470 0.004 0.000 0.233 33 S C 2.201 176.691 174.600 -0.184 0.000 1.016 33 S CA 1.278 59.423 58.200 -0.090 0.000 0.974 33 S CB -0.793 62.353 63.200 -0.090 0.000 0.786 33 S HN 0.403 nan 8.310 nan 0.000 0.492 34 C N 0.956 120.077 119.300 -0.299 0.000 2.696 34 C HA 0.630 5.092 4.460 0.004 0.000 0.264 34 C C 2.034 176.837 174.990 -0.313 0.000 1.288 34 C CA -0.183 58.650 59.018 -0.309 0.000 1.717 34 C CB -0.986 26.502 27.740 -0.421 0.000 1.893 34 C HN 0.883 nan 8.230 nan 0.000 0.577 35 G N -0.939 107.713 108.800 -0.247 0.000 2.163 35 G HA2 -0.193 3.769 3.960 0.004 0.000 0.213 35 G HA3 -0.193 3.769 3.960 0.004 0.000 0.213 35 G C -0.214 174.469 174.900 -0.362 0.000 0.991 35 G CA -0.239 44.674 45.100 -0.312 0.000 0.653 35 G HN 0.504 nan 8.290 nan 0.000 0.518 36 Y N 0.202 120.515 120.300 0.022 0.000 2.618 36 Y HA 0.565 5.116 4.550 0.002 0.000 0.326 36 Y C 1.244 177.275 175.900 0.219 0.000 1.168 36 Y CA -0.097 58.066 58.100 0.105 0.000 1.269 36 Y CB 1.090 39.648 38.460 0.164 0.000 1.388 36 Y HN 0.102 nan 8.280 nan 0.000 0.528 37 D N -1.716 118.935 120.400 0.418 0.000 2.516 37 D HA 0.177 4.820 4.640 0.004 0.000 0.241 37 D C -0.173 176.337 176.300 0.349 0.000 1.246 37 D CA -0.031 54.221 54.000 0.420 0.000 0.808 37 D CB 0.442 41.412 40.800 0.283 0.000 1.147 37 D HN 0.465 nan 8.370 nan 0.000 0.527 38 R N -0.234 120.485 120.500 0.365 0.000 2.739 38 R HA 0.613 4.956 4.340 0.004 0.000 0.271 38 R C -1.364 175.194 176.300 0.431 0.000 1.010 38 R CA -0.914 55.394 56.100 0.346 0.000 0.897 38 R CB 1.909 32.397 30.300 0.313 0.000 1.236 38 R HN 0.058 nan 8.270 nan 0.000 0.466 39 F N -0.762 119.317 119.950 0.216 0.000 2.629 39 F HA 0.948 5.478 4.527 0.004 0.000 0.316 39 F C -1.576 174.069 175.800 -0.258 0.000 1.081 39 F CA -1.217 56.735 58.000 -0.080 0.000 0.954 39 F CB 2.038 40.925 39.000 -0.188 0.000 1.337 39 F HN 0.592 nan 8.300 nan 0.000 0.474 40 A N 1.689 124.365 122.820 -0.241 0.000 2.491 40 A HA 0.562 4.884 4.320 0.004 0.000 0.293 40 A C -2.619 174.949 177.584 -0.026 0.000 1.047 40 A CA -0.539 51.261 52.037 -0.395 0.000 0.735 40 A CB 0.628 19.034 19.000 -0.991 0.000 1.281 40 A HN 1.117 nan 8.150 nan 0.000 0.398 41 Y N 2.767 123.090 120.300 0.040 0.000 2.331 41 Y HA 0.728 5.279 4.550 0.003 0.000 0.338 41 Y C -1.006 174.912 175.900 0.031 0.000 0.992 41 Y CA -1.065 57.091 58.100 0.092 0.000 1.121 41 Y CB 1.303 39.912 38.460 0.248 0.000 1.184 41 Y HN 0.806 nan 8.280 nan 0.000 0.469 42 L N 6.652 127.435 121.223 -0.734 0.000 2.410 42 L HA 0.559 4.901 4.340 0.004 0.000 0.270 42 L C -1.511 174.970 176.870 -0.648 0.000 0.983 42 L CA -0.520 53.977 54.840 -0.572 0.000 0.822 42 L CB 1.896 43.770 42.059 -0.308 0.000 1.285 42 L HN 0.759 nan 8.230 nan 0.000 0.409 43 Q N 4.610 124.144 119.800 -0.443 0.000 2.340 43 Q HA 0.415 4.757 4.340 0.004 0.000 0.268 43 Q C -1.586 174.314 176.000 -0.166 0.000 1.031 43 Q CA -0.794 54.856 55.803 -0.256 0.000 0.804 43 Q CB 1.973 30.650 28.738 -0.101 0.000 1.286 43 Q HN 0.580 nan 8.270 nan 0.000 0.448 44 K N 1.939 122.255 120.400 -0.141 0.000 2.507 44 K HA 0.514 4.836 4.320 0.004 0.000 0.252 44 K C -1.896 174.629 176.600 -0.126 0.000 0.943 44 K CA 0.005 56.194 56.287 -0.163 0.000 0.808 44 K CB 1.387 33.778 32.500 -0.183 0.000 1.142 44 K HN 0.676 nan 8.250 nan 0.000 0.426 45 D N 3.139 123.459 120.400 -0.133 0.000 2.505 45 D HA 0.523 5.165 4.640 0.004 0.000 0.250 45 D C 0.671 176.902 176.300 -0.115 0.000 1.164 45 D CA -0.171 53.776 54.000 -0.088 0.000 0.870 45 D CB 1.037 41.809 40.800 -0.048 0.000 1.160 45 D HN 0.890 nan 8.370 nan 0.000 0.549 46 G N 1.046 109.787 108.800 -0.098 0.000 2.565 46 G HA2 -0.222 3.740 3.960 0.004 0.000 0.295 46 G HA3 -0.222 3.740 3.960 0.004 0.000 0.295 46 G C 1.488 176.289 174.900 -0.165 0.000 1.165 46 G CA 1.793 46.838 45.100 -0.092 0.000 0.977 46 G HN 1.841 nan 8.290 nan 0.000 0.546 47 T N -1.289 113.166 114.554 -0.164 0.000 3.105 47 T HA 0.468 4.821 4.350 0.004 0.000 0.253 47 T C 0.789 175.259 174.700 -0.382 0.000 1.047 47 T CA 1.272 63.219 62.100 -0.254 0.000 0.944 47 T CB 0.488 69.348 68.868 -0.013 0.000 1.016 47 T HN 0.777 nan 8.240 nan 0.000 0.544 48 Q N 1.592 121.219 119.800 -0.287 0.000 2.303 48 Q HA 0.535 4.878 4.340 0.004 0.000 0.257 48 Q C -1.476 174.361 176.000 -0.271 0.000 0.941 48 Q CA -0.564 55.101 55.803 -0.229 0.000 0.931 48 Q CB 1.268 29.929 28.738 -0.127 0.000 1.215 48 Q HN 0.239 nan 8.270 nan 0.000 0.437 49 V N 4.895 124.657 119.914 -0.253 0.000 2.513 49 V HA 0.570 4.692 4.120 0.004 0.000 0.299 49 V C -0.310 175.720 176.094 -0.106 0.000 1.035 49 V CA -0.732 61.447 62.300 -0.202 0.000 0.889 49 V CB 1.776 33.492 31.823 -0.178 0.000 0.988 49 V HN 0.796 nan 8.190 nan 0.000 0.440 50 R N 2.108 122.553 120.500 -0.091 0.000 2.599 50 R HA 0.772 5.115 4.340 0.004 0.000 0.295 50 R C -0.553 175.725 176.300 -0.036 0.000 0.963 50 R CA -0.546 55.535 56.100 -0.032 0.000 0.883 50 R CB 2.397 32.699 30.300 0.002 0.000 1.171 50 R HN 0.909 nan 8.270 nan 0.000 0.450 51 T N -1.320 113.258 114.554 0.039 0.000 2.901 51 T HA 0.689 5.041 4.350 0.004 0.000 0.293 51 T C -1.019 173.879 174.700 0.328 0.000 1.084 51 T CA -0.779 61.371 62.100 0.083 0.000 1.008 51 T CB 1.770 70.605 68.868 -0.055 0.000 1.170 51 T HN 0.447 nan 8.240 nan 0.000 0.509 52 F N 3.264 123.348 119.950 0.223 0.000 2.991 52 F HA 0.504 5.033 4.527 0.003 0.000 0.355 52 F C -0.854 175.061 175.800 0.192 0.000 1.262 52 F CA -0.380 57.755 58.000 0.225 0.000 1.127 52 F CB 1.023 40.190 39.000 0.279 0.000 1.447 52 F HN 1.099 nan 8.300 nan 0.000 0.584 53 H N 1.428 120.154 119.070 -0.572 0.000 2.928 53 H HA 0.551 5.109 4.556 0.003 0.000 0.285 53 H C -1.161 173.573 175.328 -0.989 0.000 1.438 53 H CA -0.437 55.069 56.048 -0.904 0.000 1.176 53 H CB 1.322 30.612 29.762 -0.787 0.000 1.864 53 H HN 0.278 nan 8.280 nan 0.000 0.567 54 S N -0.635 114.407 115.700 -1.097 0.000 2.846 54 S HA 0.210 4.682 4.470 0.004 0.000 0.249 54 S C -0.642 173.944 174.600 -0.022 0.000 1.028 54 S CA -0.579 57.265 58.200 -0.593 0.000 1.043 54 S CB -0.368 62.496 63.200 -0.560 0.000 0.990 54 S HN 0.360 nan 8.310 nan 0.000 0.564 55 Y N 3.606 123.949 120.300 0.072 0.000 2.326 55 Y HA 0.438 4.990 4.550 0.003 0.000 0.333 55 Y C -2.127 173.899 175.900 0.211 0.000 1.240 55 Y CA -2.965 55.259 58.100 0.207 0.000 1.365 55 Y CB -0.191 38.448 38.460 0.299 0.000 1.289 55 Y HN 0.160 nan 8.280 nan 0.000 0.548 56 P HA -0.022 nan 4.420 nan 0.000 0.265 56 P C 0.795 178.249 177.300 0.256 0.000 1.193 56 P CA 0.498 63.743 63.100 0.241 0.000 0.765 56 P CB 0.661 32.507 31.700 0.244 0.000 0.823 57 G N 4.960 113.863 108.800 0.172 0.000 2.513 57 G HA2 -0.224 3.738 3.960 0.004 0.000 0.219 57 G HA3 -0.224 3.738 3.960 0.004 0.000 0.219 57 G C -0.711 174.263 174.900 0.123 0.000 1.160 57 G CA 0.702 45.885 45.100 0.138 0.000 0.767 57 G HN 0.471 nan 8.290 nan 0.000 0.571 58 P HA -0.155 nan 4.420 nan 0.000 0.220 58 P C 1.525 178.837 177.300 0.019 0.000 1.148 58 P CA 1.050 64.217 63.100 0.112 0.000 0.803 58 P CB -0.260 31.576 31.700 0.226 0.000 0.782 59 W N 2.011 123.137 121.300 -0.291 0.000 2.436 59 W HA -0.085 4.577 4.660 0.004 0.000 0.284 59 W C 2.026 178.500 176.519 -0.076 0.000 1.225 59 W CA 0.999 58.108 57.345 -0.394 0.000 1.271 59 W CB -0.029 29.204 29.460 -0.377 0.000 1.114 59 W HN 0.035 nan 8.180 nan 0.000 0.559 60 E N 0.356 120.518 120.200 -0.062 0.000 2.077 60 E HA -0.188 4.164 4.350 0.004 0.000 0.193 60 E C 2.082 178.591 176.600 -0.152 0.000 0.989 60 E CA 1.814 58.122 56.400 -0.154 0.000 0.800 60 E CB -0.292 29.430 29.700 0.036 0.000 0.746 60 E HN 0.039 nan 8.360 nan 0.000 0.452 61 S N 0.639 116.280 115.700 -0.098 0.000 2.356 61 S HA -0.136 4.337 4.470 0.004 0.000 0.223 61 S C 1.974 176.469 174.600 -0.175 0.000 1.032 61 S CA 1.224 59.365 58.200 -0.100 0.000 1.005 61 S CB -0.214 62.956 63.200 -0.050 0.000 0.867 61 S HN 0.304 nan 8.310 nan 0.000 0.449 62 I N -0.233 120.200 120.570 -0.229 0.000 2.202 62 I HA -0.184 3.989 4.170 0.004 0.000 0.242 62 I C 2.276 178.035 176.117 -0.598 0.000 1.091 62 I CA 1.398 62.494 61.300 -0.341 0.000 1.368 62 I CB -0.379 37.493 38.000 -0.213 0.000 1.058 62 I HN 0.250 nan 8.210 nan 0.000 0.410 63 Y N 1.179 121.000 120.300 -0.798 0.000 2.114 63 Y HA -0.251 4.301 4.550 0.004 0.000 0.284 63 Y C 2.319 177.982 175.900 -0.395 0.000 1.143 63 Y CA 1.644 59.348 58.100 -0.660 0.000 1.135 63 Y CB -0.205 37.804 38.460 -0.752 0.000 0.980 63 Y HN -0.022 nan 8.280 nan 0.000 0.499 64 L N -0.366 120.833 121.223 -0.039 0.000 2.093 64 L HA -0.033 4.309 4.340 0.004 0.000 0.208 64 L C 2.590 179.401 176.870 -0.098 0.000 1.085 64 L CA 2.008 56.844 54.840 -0.006 0.000 0.755 64 L CB -1.341 40.706 42.059 -0.020 0.000 0.904 64 L HN 0.360 nan 8.230 nan 0.000 0.435 65 G N -2.566 106.126 108.800 -0.180 0.000 2.572 65 G HA2 -0.106 3.857 3.960 0.004 0.000 0.216 65 G HA3 -0.106 3.857 3.960 0.004 0.000 0.216 65 G C 1.264 176.021 174.900 -0.239 0.000 1.133 65 G CA 0.735 45.730 45.100 -0.175 0.000 0.791 65 G HN 0.408 nan 8.290 nan 0.000 0.538 66 S N 0.802 116.249 115.700 -0.421 0.000 2.602 66 S HA 0.199 4.671 4.470 0.004 0.000 0.240 66 S C 0.049 174.354 174.600 -0.492 0.000 0.992 66 S CA -0.307 57.589 58.200 -0.508 0.000 0.971 66 S CB 0.406 63.097 63.200 -0.849 0.000 0.855 66 S HN 0.352 nan 8.310 nan 0.000 0.481 67 D N 0.976 121.154 120.400 -0.369 0.000 2.751 67 D HA -0.210 4.432 4.640 0.004 0.000 0.233 67 D C 0.112 176.036 176.300 -0.627 0.000 1.149 67 D CA 0.576 54.336 54.000 -0.400 0.000 0.682 67 D CB -1.645 38.895 40.800 -0.434 0.000 1.068 67 D HN 0.619 nan 8.370 nan 0.000 0.429 68 Y N -0.812 119.061 120.300 -0.711 0.000 2.569 68 Y HA -0.247 4.305 4.550 0.004 0.000 0.293 68 Y C 2.430 177.768 175.900 -0.936 0.000 1.144 68 Y CA 0.548 58.097 58.100 -0.917 0.000 1.321 68 Y CB -0.306 37.509 38.460 -1.076 0.000 0.982 68 Y HN 0.293 nan 8.280 nan 0.000 0.558 69 F N 1.395 121.090 119.950 -0.425 0.000 2.269 69 F HA -0.212 4.317 4.527 0.003 0.000 0.301 69 F C 1.534 177.216 175.800 -0.196 0.000 1.082 69 F CA 1.277 59.178 58.000 -0.165 0.000 1.360 69 F CB -1.077 37.916 39.000 -0.011 0.000 1.041 69 F HN 0.008 nan 8.300 nan 0.000 0.512 70 N N 0.561 118.715 118.700 -0.910 0.000 2.398 70 N HA 0.002 4.744 4.740 0.004 0.000 0.188 70 N C 1.165 176.413 175.510 -0.437 0.000 1.122 70 N CA 0.968 53.682 53.050 -0.560 0.000 0.866 70 N CB -0.260 37.828 38.487 -0.665 0.000 0.970 70 N HN 0.635 nan 8.380 nan 0.000 0.462 71 I N -1.433 118.811 120.570 -0.543 0.000 4.456 71 I HA 0.143 4.315 4.170 0.004 0.000 0.329 71 I C -0.552 175.057 176.117 -0.847 0.000 1.313 71 I CA -0.150 60.790 61.300 -0.601 0.000 1.205 71 I CB 0.337 37.983 38.000 -0.590 0.000 1.179 71 I HN -0.118 nan 8.210 nan 0.000 0.419 72 D N 2.917 122.755 120.400 -0.936 0.000 2.389 72 D HA 0.023 4.665 4.640 0.004 0.000 0.263 72 D C -1.617 174.317 176.300 -0.610 0.000 1.255 72 D CA -1.704 51.716 54.000 -0.967 0.000 0.914 72 D CB 1.371 41.923 40.800 -0.413 0.000 1.116 72 D HN 0.128 nan 8.370 nan 0.000 0.502 73 P HA -0.157 nan 4.420 nan 0.000 0.220 73 P C 1.411 178.539 177.300 -0.286 0.000 1.144 73 P CA 0.484 63.218 63.100 -0.610 0.000 0.800 73 P CB 0.360 31.376 31.700 -1.139 0.000 0.772 74 V N -0.943 118.825 119.914 -0.243 0.000 2.453 74 V HA -0.180 3.943 4.120 0.004 0.000 0.247 74 V C 2.324 178.436 176.094 0.029 0.000 1.048 74 V CA 1.466 63.715 62.300 -0.084 0.000 1.049 74 V CB -0.996 30.614 31.823 -0.354 0.000 0.672 74 V HN 0.107 nan 8.190 nan 0.000 0.457 75 L N 0.004 121.207 121.223 -0.033 0.000 2.109 75 L HA -0.064 4.278 4.340 0.004 0.000 0.207 75 L C 2.726 179.574 176.870 -0.037 0.000 1.086 75 L CA 1.300 56.144 54.840 0.007 0.000 0.760 75 L CB -0.740 41.336 42.059 0.028 0.000 0.910 75 L HN 0.352 nan 8.230 nan 0.000 0.437 76 A N 0.139 122.898 122.820 -0.103 0.000 1.902 76 A HA -0.257 4.065 4.320 0.004 0.000 0.217 76 A C 2.182 179.685 177.584 -0.134 0.000 1.181 76 A CA 1.934 53.899 52.037 -0.121 0.000 0.623 76 A CB -0.419 18.479 19.000 -0.170 0.000 0.818 76 A HN 0.380 nan 8.150 nan 0.000 0.443 77 E N 0.219 120.316 120.200 -0.171 0.000 2.072 77 E HA -0.040 4.312 4.350 0.004 0.000 0.191 77 E C 1.964 178.310 176.600 -0.423 0.000 0.985 77 E CA 1.460 57.651 56.400 -0.348 0.000 0.801 77 E CB -0.442 28.945 29.700 -0.523 0.000 0.750 77 E HN 0.466 nan 8.360 nan 0.000 0.452 78 A N 1.124 123.832 122.820 -0.187 0.000 2.019 78 A HA -0.218 4.104 4.320 0.004 0.000 0.219 78 A C 1.934 179.505 177.584 -0.021 0.000 1.164 78 A CA 1.980 54.022 52.037 0.007 0.000 0.644 78 A CB -0.555 18.558 19.000 0.187 0.000 0.805 78 A HN 0.404 nan 8.150 nan 0.000 0.449 79 K N -1.239 119.132 120.400 -0.048 0.000 2.367 79 K HA 0.171 4.493 4.320 0.004 0.000 0.194 79 K C 1.797 178.368 176.600 -0.049 0.000 1.027 79 K CA 0.313 56.580 56.287 -0.034 0.000 1.075 79 K CB 0.060 32.546 32.500 -0.025 0.000 0.845 79 K HN 0.336 nan 8.250 nan 0.000 0.529 80 R N 1.922 122.372 120.500 -0.084 0.000 2.173 80 R HA 0.037 4.379 4.340 0.004 0.000 0.208 80 R C 0.132 176.390 176.300 -0.069 0.000 1.035 80 R CA 0.319 56.373 56.100 -0.077 0.000 1.004 80 R CB 0.365 30.607 30.300 -0.097 0.000 0.917 80 R HN 0.289 nan 8.270 nan 0.000 0.462 81 R N -0.853 119.591 120.500 -0.092 0.000 2.740 81 R HA 0.406 4.748 4.340 0.004 0.000 0.273 81 R C -1.025 175.270 176.300 -0.009 0.000 0.998 81 R CA -0.947 55.120 56.100 -0.055 0.000 0.900 81 R CB 1.185 31.434 30.300 -0.086 0.000 1.223 81 R HN -0.193 nan 8.270 nan 0.000 0.466 82 R N 2.318 122.842 120.500 0.039 0.000 2.983 82 R HA 0.271 4.613 4.340 0.004 0.000 0.300 82 R C -1.374 174.996 176.300 0.117 0.000 1.367 82 R CA -0.359 55.788 56.100 0.079 0.000 1.564 82 R CB 0.285 30.616 30.300 0.053 0.000 1.314 82 R HN 0.960 nan 8.270 nan 0.000 0.622 83 D N -1.754 118.755 120.400 0.182 0.000 2.639 83 D HA 0.098 4.740 4.640 0.004 0.000 0.271 83 D C -0.283 176.223 176.300 0.343 0.000 1.254 83 D CA -0.733 53.391 54.000 0.208 0.000 0.810 83 D CB 1.363 42.261 40.800 0.162 0.000 1.351 83 D HN -0.248 nan 8.370 nan 0.000 0.427 84 V N 0.483 120.563 119.914 0.276 0.000 2.694 84 V HA 0.283 4.405 4.120 0.004 0.000 0.306 84 V C -0.062 176.266 176.094 0.389 0.000 1.054 84 V CA 0.550 63.014 62.300 0.272 0.000 1.161 84 V CB -1.013 30.922 31.823 0.187 0.000 0.916 84 V HN 0.536 nan 8.190 nan 0.000 0.490 85 F N 3.753 123.850 119.950 0.246 0.000 2.631 85 F HA 0.715 5.244 4.527 0.002 0.000 0.308 85 F C -1.249 174.769 175.800 0.363 0.000 1.097 85 F CA -1.890 56.280 58.000 0.284 0.000 0.952 85 F CB 1.358 40.514 39.000 0.260 0.000 1.307 85 F HN 0.348 nan 8.300 nan 0.000 0.450 86 F N 4.979 125.104 119.950 0.290 0.000 2.399 86 F HA 0.711 5.242 4.527 0.006 0.000 0.334 86 F C -1.148 174.862 175.800 0.349 0.000 1.097 86 F CA -1.084 56.993 58.000 0.128 0.000 1.076 86 F CB 1.054 40.103 39.000 0.082 0.000 1.162 86 F HN 0.730 nan 8.300 nan 0.000 0.495 87 W N 4.153 124.973 121.300 -0.801 0.000 3.107 87 W HA 0.606 5.268 4.660 0.004 0.000 0.331 87 W C -2.068 173.906 176.519 -0.908 0.000 1.204 87 W CA -1.143 55.901 57.345 -0.501 0.000 1.184 87 W CB 1.151 30.692 29.460 0.135 0.000 1.421 87 W HN 0.722 nan 8.180 nan 0.000 0.544 88 T N 0.152 114.497 114.554 -0.347 0.000 3.032 88 T HA 0.455 4.807 4.350 0.004 0.000 0.312 88 T C 0.636 174.862 174.700 -0.790 0.000 1.078 88 T CA 0.351 62.172 62.100 -0.464 0.000 1.028 88 T CB 1.554 70.229 68.868 -0.322 0.000 1.091 88 T HN 0.694 nan 8.240 nan 0.000 0.457 89 A N 2.581 124.855 122.820 -0.911 0.000 2.076 89 A HA -0.006 4.316 4.320 0.004 0.000 0.220 89 A C 1.555 178.741 177.584 -0.662 0.000 1.160 89 A CA 1.420 52.682 52.037 -1.293 0.000 0.653 89 A CB -0.363 18.304 19.000 -0.555 0.000 0.801 89 A HN 0.856 nan 8.150 nan 0.000 0.455 90 D N -0.268 119.891 120.400 -0.403 0.000 2.652 90 D HA 0.321 4.963 4.640 0.004 0.000 0.247 90 D C 0.618 176.824 176.300 -0.156 0.000 1.232 90 D CA 0.755 54.639 54.000 -0.192 0.000 0.863 90 D CB -0.218 40.516 40.800 -0.110 0.000 1.023 90 D HN 0.337 nan 8.370 nan 0.000 0.474 91 A N 0.144 122.811 122.820 -0.255 0.000 2.699 91 A HA 0.120 4.443 4.320 0.004 0.000 0.242 91 A C -0.508 177.164 177.584 0.147 0.000 1.142 91 A CA -0.565 51.431 52.037 -0.068 0.000 1.008 91 A CB 0.116 19.092 19.000 -0.040 0.000 1.232 91 A HN 0.176 nan 8.150 nan 0.000 0.574 92 W N 1.402 122.752 121.300 0.083 0.000 2.149 92 W HA 0.442 5.104 4.660 0.003 0.000 0.291 92 W C -2.978 173.574 176.519 0.054 0.000 0.875 92 W CA -3.355 54.032 57.345 0.070 0.000 1.885 92 W CB -1.079 28.434 29.460 0.089 0.000 2.062 92 W HN 0.086 nan 8.180 nan 0.000 0.391 93 P HA -0.006 nan 4.420 nan 0.000 0.264 93 P C 0.623 177.999 177.300 0.126 0.000 1.179 93 P CA 0.948 64.129 63.100 0.135 0.000 0.763 93 P CB 1.258 33.019 31.700 0.101 0.000 0.806 94 A N 4.152 127.030 122.820 0.097 0.000 2.383 94 A HA 0.489 4.812 4.320 0.004 0.000 0.225 94 A C 1.365 178.984 177.584 0.057 0.000 1.946 94 A CA 1.061 53.147 52.037 0.081 0.000 0.739 94 A CB -1.114 17.932 19.000 0.076 0.000 1.405 94 A HN 0.501 nan 8.150 nan 0.000 0.548 95 R N -0.921 119.607 120.500 0.046 0.000 3.422 95 R HA 0.187 4.530 4.340 0.004 0.000 0.267 95 R C 1.472 177.791 176.300 0.031 0.000 1.074 95 R CA 1.727 57.848 56.100 0.035 0.000 0.718 95 R CB -2.484 27.837 30.300 0.034 0.000 1.157 95 R HN 2.810 nan 8.270 nan 0.000 0.440 96 G N -2.514 106.305 108.800 0.033 0.000 2.327 96 G HA2 0.589 4.552 3.960 0.004 0.000 0.291 96 G HA3 0.589 4.552 3.960 0.004 0.000 0.291 96 G C 0.093 175.013 174.900 0.033 0.000 1.290 96 G CA 0.407 45.524 45.100 0.029 0.000 0.857 96 G HN 1.792 nan 8.290 nan 0.000 0.520 97 S N -0.445 115.272 115.700 0.029 0.000 2.457 97 S HA 0.558 5.030 4.470 0.004 0.000 0.237 97 S C 0.701 175.319 174.600 0.030 0.000 1.213 97 S CA 0.625 58.844 58.200 0.033 0.000 1.218 97 S CB -0.107 63.111 63.200 0.030 0.000 0.922 97 S HN 1.840 nan 8.310 nan 0.000 0.488 98 S N 1.817 117.534 115.700 0.028 0.000 2.608 98 S HA 0.376 4.848 4.470 0.004 0.000 0.261 98 S C -1.188 173.425 174.600 0.022 0.000 1.314 98 S CA -0.919 57.291 58.200 0.016 0.000 0.992 98 S CB 0.328 63.532 63.200 0.007 0.000 0.935 98 S HN 0.304 nan 8.310 nan 0.000 0.564 99 P HA -0.077 nan 4.420 nan 0.000 0.222 99 P C 1.583 178.881 177.300 -0.003 0.000 1.147 99 P CA 0.388 63.493 63.100 0.009 0.000 0.790 99 P CB -0.016 31.670 31.700 -0.023 0.000 0.780 100 L N 0.285 121.494 121.223 -0.024 0.000 2.109 100 L HA -0.040 4.302 4.340 0.004 0.000 0.207 100 L C 2.555 179.483 176.870 0.097 0.000 1.086 100 L CA 1.634 56.463 54.840 -0.019 0.000 0.760 100 L CB -0.918 41.109 42.059 -0.052 0.000 0.910 100 L HN -0.050 nan 8.230 nan 0.000 0.437 101 R N -0.247 120.306 120.500 0.088 0.000 2.115 101 R HA -0.168 4.174 4.340 0.004 0.000 0.226 101 R C 2.397 178.764 176.300 0.112 0.000 1.100 101 R CA 1.019 57.187 56.100 0.112 0.000 0.980 101 R CB -0.068 30.281 30.300 0.082 0.000 0.875 101 R HN 0.278 nan 8.270 nan 0.000 0.445 102 R N -0.427 120.137 120.500 0.105 0.000 2.075 102 R HA -0.152 4.191 4.340 0.004 0.000 0.232 102 R C 2.025 178.408 176.300 0.138 0.000 1.126 102 R CA 1.589 57.762 56.100 0.122 0.000 0.963 102 R CB -0.393 29.987 30.300 0.133 0.000 0.858 102 R HN 0.233 nan 8.270 nan 0.000 0.435 103 F N 1.540 121.443 119.950 -0.078 0.000 2.102 103 F HA -0.159 4.370 4.527 0.003 0.000 0.298 103 F C 2.510 178.336 175.800 0.044 0.000 1.105 103 F CA 1.566 59.437 58.000 -0.214 0.000 1.239 103 F CB -0.252 38.435 39.000 -0.521 0.000 0.991 103 F HN -0.095 nan 8.300 nan 0.000 0.474 104 R N 0.540 121.121 120.500 0.135 0.000 2.073 104 R HA -0.166 4.176 4.340 0.004 0.000 0.234 104 R C 1.720 178.023 176.300 0.003 0.000 1.134 104 R CA 2.193 58.397 56.100 0.173 0.000 0.952 104 R CB -0.825 29.704 30.300 0.382 0.000 0.850 104 R HN 0.278 nan 8.270 nan 0.000 0.433 105 D N 0.430 120.845 120.400 0.024 0.000 2.144 105 D HA -0.116 4.526 4.640 0.004 0.000 0.200 105 D C 1.808 178.082 176.300 -0.044 0.000 0.978 105 D CA 1.147 55.143 54.000 -0.005 0.000 0.833 105 D CB -0.091 40.726 40.800 0.029 0.000 0.961 105 D HN 0.451 nan 8.370 nan 0.000 0.470 106 E N 0.589 120.786 120.200 -0.004 0.000 2.107 106 E HA -0.052 4.300 4.350 0.004 0.000 0.191 106 E C 2.103 178.558 176.600 -0.241 0.000 0.982 106 E CA 0.827 57.275 56.400 0.079 0.000 0.809 106 E CB -0.020 29.923 29.700 0.404 0.000 0.756 106 E HN 0.180 nan 8.360 nan 0.000 0.459 107 A N 1.604 124.065 122.820 -0.599 0.000 1.877 107 A HA -0.183 4.140 4.320 0.004 0.000 0.216 107 A C 2.214 179.454 177.584 -0.573 0.000 1.186 107 A CA 1.095 52.495 52.037 -1.062 0.000 0.620 107 A CB -0.652 17.887 19.000 -0.770 0.000 0.822 107 A HN 0.128 nan 8.150 nan 0.000 0.443 108 I N 0.729 121.109 120.570 -0.317 0.000 2.163 108 I HA -0.284 3.888 4.170 0.004 0.000 0.243 108 I C 2.847 178.832 176.117 -0.219 0.000 1.085 108 I CA 1.776 62.947 61.300 -0.216 0.000 1.347 108 I CB -0.297 37.623 38.000 -0.134 0.000 1.044 108 I HN 0.539 nan 8.210 nan 0.000 0.408 109 S N -0.522 115.046 115.700 -0.221 0.000 2.469 109 S HA -0.198 4.274 4.470 0.004 0.000 0.238 109 S C 1.592 175.953 174.600 -0.398 0.000 0.998 109 S CA 1.027 59.070 58.200 -0.262 0.000 0.957 109 S CB -0.503 62.547 63.200 -0.250 0.000 0.764 109 S HN 0.495 nan 8.310 nan 0.000 0.514 110 H N 0.498 119.387 119.070 -0.301 0.000 2.520 110 H HA 0.333 4.892 4.556 0.004 0.000 0.284 110 H C 1.656 176.797 175.328 -0.312 0.000 1.037 110 H CA 0.311 56.178 56.048 -0.301 0.000 1.168 110 H CB 0.283 29.778 29.762 -0.444 0.000 1.497 110 H HN 0.613 nan 8.280 nan 0.000 0.547 111 G N 1.480 110.157 108.800 -0.205 0.000 2.159 111 G HA2 -0.231 3.731 3.960 0.004 0.000 0.256 111 G HA3 -0.231 3.731 3.960 0.004 0.000 0.256 111 G C 0.141 174.919 174.900 -0.203 0.000 0.977 111 G CA -0.012 44.988 45.100 -0.167 0.000 0.652 111 G HN 0.230 nan 8.290 nan 0.000 0.531 112 I N 0.639 121.025 120.570 -0.306 0.000 2.307 112 I HA 0.462 4.635 4.170 0.004 0.000 0.287 112 I C 0.985 177.033 176.117 -0.114 0.000 1.054 112 I CA -0.330 60.817 61.300 -0.255 0.000 1.218 112 I CB 0.883 38.611 38.000 -0.454 0.000 1.398 112 I HN 0.299 nan 8.210 nan 0.000 0.475 113 R N 3.676 124.139 120.500 -0.062 0.000 2.243 113 R HA 0.311 4.654 4.340 0.004 0.000 0.193 113 R C -0.102 176.122 176.300 -0.127 0.000 0.933 113 R CA 0.548 56.600 56.100 -0.079 0.000 1.105 113 R CB 0.844 31.080 30.300 -0.107 0.000 1.169 113 R HN 0.647 nan 8.270 nan 0.000 0.599 114 C N -0.680 118.454 119.300 -0.277 0.000 3.236 114 C HA 0.935 5.398 4.460 0.004 0.000 0.312 114 C C -0.025 174.341 174.990 -1.039 0.000 1.374 114 C CA -0.453 58.142 59.018 -0.705 0.000 1.455 114 C CB 1.577 29.157 27.740 -0.266 0.000 1.834 114 C HN 0.654 nan 8.230 nan 0.000 0.460 115 G N -0.441 107.385 108.800 -1.623 0.000 2.349 115 G HA2 0.571 4.533 3.960 0.004 0.000 0.294 115 G HA3 0.571 4.533 3.960 0.004 0.000 0.294 115 G C -2.301 172.042 174.900 -0.929 0.000 1.380 115 G CA -0.308 44.161 45.100 -1.053 0.000 0.811 115 G HN 0.757 nan 8.290 nan 0.000 0.519 116 V N 0.010 119.732 119.914 -0.320 0.000 2.656 116 V HA 0.800 4.922 4.120 0.004 0.000 0.307 116 V C -0.149 175.960 176.094 0.024 0.000 1.051 116 V CA -0.482 61.767 62.300 -0.084 0.000 0.893 116 V CB 2.025 33.904 31.823 0.095 0.000 0.999 116 V HN 0.891 nan 8.190 nan 0.000 0.426 117 T N 5.373 119.815 114.554 -0.185 0.000 2.863 117 T HA 0.661 5.013 4.350 0.004 0.000 0.285 117 T C -0.534 174.081 174.700 -0.143 0.000 1.009 117 T CA -0.254 61.730 62.100 -0.193 0.000 0.989 117 T CB 1.354 69.978 68.868 -0.407 0.000 1.004 117 T HN 0.405 nan 8.240 nan 0.000 0.455 118 I N 5.634 126.236 120.570 0.053 0.000 2.359 118 I HA 0.337 4.509 4.170 0.004 0.000 0.284 118 I C -2.266 173.944 176.117 0.154 0.000 1.018 118 I CA -2.234 59.145 61.300 0.132 0.000 1.173 118 I CB 1.823 39.918 38.000 0.158 0.000 1.326 118 I HN 0.279 nan 8.210 nan 0.000 0.462 119 P HA 0.408 nan 4.420 nan 0.000 0.298 119 P C -0.957 176.420 177.300 0.128 0.000 1.314 119 P CA -0.571 62.646 63.100 0.195 0.000 0.854 119 P CB 2.776 34.655 31.700 0.299 0.000 1.019 120 V N 2.803 122.766 119.914 0.081 0.000 2.668 120 V HA 0.234 4.357 4.120 0.004 0.000 0.304 120 V C -0.010 176.091 176.094 0.010 0.000 1.071 120 V CA -0.683 61.644 62.300 0.045 0.000 0.894 120 V CB 2.064 33.909 31.823 0.035 0.000 1.008 120 V HN 0.624 nan 8.190 nan 0.000 0.425 121 E N 3.683 123.885 120.200 0.003 0.000 2.152 121 E HA 0.573 4.925 4.350 0.004 0.000 0.285 121 E C 0.451 177.025 176.600 -0.043 0.000 1.043 121 E CA -0.089 56.302 56.400 -0.016 0.000 0.839 121 E CB 1.259 30.954 29.700 -0.008 0.000 1.069 121 E HN 0.802 nan 8.360 nan 0.000 0.399 122 G N 2.669 111.430 108.800 -0.065 0.000 2.509 122 G HA2 0.206 4.168 3.960 0.004 0.000 0.269 122 G HA3 0.206 4.168 3.960 0.004 0.000 0.269 122 G C -0.309 174.532 174.900 -0.098 0.000 1.416 122 G CA -0.258 44.782 45.100 -0.101 0.000 1.052 122 G HN 0.659 nan 8.290 nan 0.000 0.542 123 S N -2.038 113.584 115.700 -0.129 0.000 2.580 123 S HA 0.282 4.755 4.470 0.004 0.000 0.274 123 S C -0.199 174.332 174.600 -0.116 0.000 1.329 123 S CA -0.287 57.773 58.200 -0.234 0.000 1.036 123 S CB 0.157 63.158 63.200 -0.331 0.000 0.919 123 S HN 0.832 nan 8.310 nan 0.000 0.515 124 Y N 0.703 120.995 120.300 -0.013 0.000 3.389 124 Y HA -0.232 4.320 4.550 0.004 0.000 0.213 124 Y C 1.532 177.419 175.900 -0.021 0.000 1.272 124 Y CA 0.576 58.668 58.100 -0.014 0.000 1.444 124 Y CB -1.951 36.502 38.460 -0.012 0.000 1.445 124 Y HN 1.525 nan 8.280 nan 0.000 0.583 125 G N -0.213 108.636 108.800 0.082 0.000 2.155 125 G HA2 -0.361 3.601 3.960 0.004 0.000 0.257 125 G HA3 -0.361 3.601 3.960 0.004 0.000 0.257 125 G C 0.248 175.158 174.900 0.018 0.000 0.983 125 G CA 0.502 45.627 45.100 0.041 0.000 0.676 125 G HN 0.969 nan 8.290 nan 0.000 0.528 126 S N -0.017 115.693 115.700 0.017 0.000 2.565 126 S HA 0.713 5.185 4.470 0.004 0.000 0.276 126 S C 0.492 175.071 174.600 -0.034 0.000 1.326 126 S CA 0.749 58.943 58.200 -0.010 0.000 1.045 126 S CB 1.022 64.221 63.200 -0.003 0.000 0.918 126 S HN 1.804 nan 8.310 nan 0.000 0.505 127 A N 5.531 128.323 122.820 -0.047 0.000 2.355 127 A HA 0.796 5.118 4.320 0.004 0.000 0.317 127 A C -0.310 177.232 177.584 -0.071 0.000 1.094 127 A CA -0.972 51.037 52.037 -0.047 0.000 0.764 127 A CB 0.946 19.925 19.000 -0.035 0.000 1.230 127 A HN 1.010 nan 8.150 nan 0.000 0.448 128 M N 1.752 121.316 119.600 -0.060 0.000 2.550 128 M HA 0.901 5.383 4.480 0.004 0.000 0.292 128 M C -0.951 175.326 176.300 -0.039 0.000 1.221 128 M CA -0.712 54.532 55.300 -0.092 0.000 0.873 128 M CB 2.218 34.797 32.600 -0.034 0.000 1.727 128 M HN 0.852 nan 8.290 nan 0.000 0.459 129 M N 1.647 121.192 119.600 -0.092 0.000 2.562 129 M HA 0.740 5.223 4.480 0.004 0.000 0.281 129 M C -2.503 173.808 176.300 0.018 0.000 1.195 129 M CA -0.898 54.407 55.300 0.008 0.000 0.888 129 M CB 2.576 35.193 32.600 0.027 0.000 1.731 129 M HN 0.795 nan 8.290 nan 0.000 0.493 130 L N 2.128 123.403 121.223 0.087 0.000 2.381 130 L HA 0.879 5.221 4.340 0.004 0.000 0.274 130 L C -0.809 176.033 176.870 -0.047 0.000 0.988 130 L CA 0.420 55.297 54.840 0.062 0.000 0.824 130 L CB 2.042 44.179 42.059 0.130 0.000 1.263 130 L HN 0.986 nan 8.230 nan 0.000 0.410 131 T N 2.195 116.650 114.554 -0.165 0.000 2.906 131 T HA 0.727 5.080 4.350 0.004 0.000 0.295 131 T C -1.069 173.395 174.700 -0.393 0.000 1.061 131 T CA -0.377 61.657 62.100 -0.110 0.000 1.000 131 T CB 0.898 69.879 68.868 0.189 0.000 1.103 131 T HN 0.245 nan 8.240 nan 0.000 0.486 132 F N 1.731 121.689 119.950 0.012 0.000 2.477 132 F HA 0.764 5.294 4.527 0.005 0.000 0.335 132 F C 0.539 176.169 175.800 -0.284 0.000 1.130 132 F CA -0.716 57.186 58.000 -0.164 0.000 0.948 132 F CB 1.967 40.639 39.000 -0.547 0.000 1.154 132 F HN 0.956 nan 8.300 nan 0.000 0.439 133 A N 1.961 124.912 122.820 0.218 0.000 2.330 133 A HA 0.872 5.194 4.320 0.004 0.000 0.329 133 A C -0.623 177.155 177.584 0.324 0.000 1.135 133 A CA -0.631 51.546 52.037 0.232 0.000 0.817 133 A CB 1.797 20.954 19.000 0.262 0.000 1.269 133 A HN 0.650 nan 8.150 nan 0.000 0.469 134 S N 0.254 116.075 115.700 0.202 0.000 2.541 134 S HA 0.695 5.167 4.470 0.004 0.000 0.271 134 S C -2.520 172.084 174.600 0.007 0.000 1.133 134 S CA -1.045 57.238 58.200 0.138 0.000 0.876 134 S CB 2.041 65.321 63.200 0.132 0.000 1.105 134 S HN 0.419 nan 8.310 nan 0.000 0.470 135 P HA 0.160 nan 4.420 nan 0.000 0.240 135 P C -0.075 177.191 177.300 -0.057 0.000 1.190 135 P CA 0.339 63.407 63.100 -0.054 0.000 0.781 135 P CB 0.150 31.819 31.700 -0.051 0.000 0.931 136 E N 0.564 120.734 120.200 -0.050 0.000 2.351 136 E HA 0.062 4.414 4.350 0.004 0.000 0.255 136 E C 1.594 178.163 176.600 -0.052 0.000 1.188 136 E CA -0.270 56.096 56.400 -0.056 0.000 0.940 136 E CB 0.694 30.354 29.700 -0.068 0.000 1.094 136 E HN 0.164 nan 8.360 nan 0.000 0.474 137 R N 0.420 120.893 120.500 -0.044 0.000 2.093 137 R HA -0.005 4.338 4.340 0.004 0.000 0.224 137 R C 0.527 176.848 176.300 0.036 0.000 1.101 137 R CA 1.054 57.140 56.100 -0.023 0.000 0.979 137 R CB 0.157 30.441 30.300 -0.027 0.000 0.877 137 R HN 0.096 nan 8.270 nan 0.000 0.441 138 K N 1.136 121.537 120.400 0.002 0.000 3.098 138 K HA 0.231 4.553 4.320 0.004 0.000 0.170 138 K C -1.809 174.717 176.600 -0.125 0.000 1.106 138 K CA -0.356 55.925 56.287 -0.011 0.000 0.864 138 K CB 1.509 33.958 32.500 -0.084 0.000 1.047 138 K HN 0.012 nan 8.250 nan 0.000 0.609 139 V N 2.610 122.488 119.914 -0.060 0.000 2.288 139 V HA 0.306 4.428 4.120 0.004 0.000 0.266 139 V C -0.632 175.410 176.094 -0.087 0.000 1.048 139 V CA -0.647 61.526 62.300 -0.212 0.000 0.842 139 V CB 0.809 32.357 31.823 -0.459 0.000 1.064 139 V HN 0.498 nan 8.190 nan 0.000 0.472 140 D N 4.494 124.759 120.400 -0.225 0.000 2.462 140 D HA 0.357 5.000 4.640 0.004 0.000 0.245 140 D C 0.631 176.890 176.300 -0.068 0.000 1.122 140 D CA -0.526 53.356 54.000 -0.197 0.000 0.864 140 D CB 1.525 41.875 40.800 -0.750 0.000 1.098 140 D HN 0.501 nan 8.370 nan 0.000 0.541 141 I N 1.067 121.695 120.570 0.097 0.000 3.956 141 I HA 0.132 4.305 4.170 0.004 0.000 0.333 141 I C 1.428 177.604 176.117 0.097 0.000 1.302 141 I CA -0.192 61.155 61.300 0.079 0.000 1.122 141 I CB 0.190 38.267 38.000 0.129 0.000 1.013 141 I HN 0.188 nan 8.210 nan 0.000 0.405 142 S N 1.638 117.410 115.700 0.120 0.000 2.419 142 S HA -0.111 4.361 4.470 0.004 0.000 0.235 142 S C 1.975 176.634 174.600 0.098 0.000 1.019 142 S CA 1.253 59.535 58.200 0.137 0.000 0.982 142 S CB -1.225 62.092 63.200 0.196 0.000 0.789 142 S HN 0.586 nan 8.310 nan 0.000 0.490 143 G N 0.797 109.630 108.800 0.055 0.000 2.534 143 G HA2 0.075 4.038 3.960 0.004 0.000 0.217 143 G HA3 0.075 4.038 3.960 0.004 0.000 0.217 143 G C 1.318 176.241 174.900 0.038 0.000 1.128 143 G CA 0.862 45.986 45.100 0.039 0.000 0.784 143 G HN 1.030 nan 8.290 nan 0.000 0.542 144 V N -2.888 117.051 119.914 0.041 0.000 3.604 144 V HA 0.460 4.582 4.120 0.004 0.000 0.277 144 V C 0.909 177.036 176.094 0.056 0.000 1.399 144 V CA -0.465 61.858 62.300 0.038 0.000 1.034 144 V CB -0.176 31.660 31.823 0.023 0.000 0.824 144 V HN 0.119 nan 8.190 nan 0.000 0.439 145 L N 2.901 124.171 121.223 0.077 0.000 2.418 145 L HA 0.309 4.651 4.340 0.004 0.000 0.274 145 L C 0.173 177.090 176.870 0.078 0.000 1.135 145 L CA 0.087 54.982 54.840 0.092 0.000 0.870 145 L CB 0.818 42.951 42.059 0.123 0.000 1.154 145 L HN 0.416 nan 8.230 nan 0.000 0.462 146 D N 7.272 127.710 120.400 0.064 0.000 2.401 146 D HA 0.043 4.685 4.640 0.004 0.000 0.254 146 D C -1.323 175.013 176.300 0.060 0.000 1.192 146 D CA -1.268 52.764 54.000 0.053 0.000 0.885 146 D CB 1.117 41.940 40.800 0.038 0.000 1.147 146 D HN 0.295 nan 8.370 nan 0.000 0.478 147 P HA -0.227 nan 4.420 nan 0.000 0.215 147 P C 0.701 178.037 177.300 0.060 0.000 1.157 147 P CA 1.530 64.674 63.100 0.073 0.000 0.874 147 P CB 0.218 31.962 31.700 0.073 0.000 0.790 148 K N -0.280 120.148 120.400 0.046 0.000 2.097 148 K HA -0.127 4.196 4.320 0.004 0.000 0.205 148 K C 2.317 178.935 176.600 0.030 0.000 1.050 148 K CA 1.200 57.509 56.287 0.036 0.000 0.938 148 K CB -0.223 32.293 32.500 0.027 0.000 0.718 148 K HN -0.030 nan 8.250 nan 0.000 0.442 149 K N 1.062 121.477 120.400 0.026 0.000 2.155 149 K HA 0.031 4.354 4.320 0.004 0.000 0.203 149 K C 1.849 178.454 176.600 0.009 0.000 1.052 149 K CA 1.057 57.350 56.287 0.010 0.000 0.948 149 K CB -0.224 32.278 32.500 0.004 0.000 0.728 149 K HN 0.157 nan 8.250 nan 0.000 0.448 150 A N -0.107 122.733 122.820 0.035 0.000 1.930 150 A HA -0.090 4.232 4.320 0.004 0.000 0.217 150 A C 2.239 179.860 177.584 0.063 0.000 1.175 150 A CA 1.584 53.653 52.037 0.054 0.000 0.627 150 A CB -0.632 18.424 19.000 0.094 0.000 0.815 150 A HN 0.082 nan 8.150 nan 0.000 0.443 151 V N 0.007 119.958 119.914 0.061 0.000 2.358 151 V HA -0.309 3.814 4.120 0.004 0.000 0.246 151 V C 2.716 178.840 176.094 0.050 0.000 1.047 151 V CA 2.278 64.615 62.300 0.062 0.000 1.035 151 V CB -0.757 31.099 31.823 0.055 0.000 0.658 151 V HN 0.781 nan 8.190 nan 0.000 0.452 152 Q N -0.418 119.402 119.800 0.032 0.000 2.077 152 Q HA -0.285 4.058 4.340 0.004 0.000 0.206 152 Q C 2.280 178.290 176.000 0.016 0.000 0.989 152 Q CA 2.437 58.253 55.803 0.021 0.000 0.853 152 Q CB -0.270 28.470 28.738 0.003 0.000 0.907 152 Q HN 0.564 nan 8.270 nan 0.000 0.418 153 L N 0.563 121.785 121.223 -0.002 0.000 2.012 153 L HA -0.187 4.156 4.340 0.004 0.000 0.210 153 L C 2.210 179.088 176.870 0.014 0.000 1.073 153 L CA 1.666 56.492 54.840 -0.024 0.000 0.748 153 L CB -0.873 41.149 42.059 -0.062 0.000 0.891 153 L HN 0.414 nan 8.230 nan 0.000 0.431 154 L N -0.864 120.394 121.223 0.058 0.000 2.042 154 L HA -0.198 4.144 4.340 0.004 0.000 0.210 154 L C 2.309 179.234 176.870 0.091 0.000 1.076 154 L CA 1.905 56.803 54.840 0.097 0.000 0.749 154 L CB -0.580 41.556 42.059 0.127 0.000 0.893 154 L HN 0.309 nan 8.230 nan 0.000 0.432 155 M N -1.721 117.935 119.600 0.094 0.000 2.175 155 M HA -0.178 4.305 4.480 0.004 0.000 0.264 155 M C 2.330 178.750 176.300 0.199 0.000 1.063 155 M CA 1.633 57.029 55.300 0.159 0.000 1.119 155 M CB -0.998 31.702 32.600 0.167 0.000 1.377 155 M HN 0.349 nan 8.290 nan 0.000 0.415 156 M N -0.475 119.181 119.600 0.093 0.000 2.086 156 M HA -0.179 4.304 4.480 0.004 0.000 0.261 156 M C 2.208 178.494 176.300 -0.024 0.000 1.067 156 M CA 1.337 56.666 55.300 0.048 0.000 1.116 156 M CB -0.260 32.333 32.600 -0.011 0.000 1.348 156 M HN 0.035 nan 8.290 nan 0.000 0.407 157 V N -0.441 119.415 119.914 -0.097 0.000 2.287 157 V HA -0.340 3.783 4.120 0.004 0.000 0.248 157 V C 2.446 178.301 176.094 -0.400 0.000 1.053 157 V CA 2.092 64.235 62.300 -0.262 0.000 1.027 157 V CB -1.124 30.524 31.823 -0.292 0.000 0.646 157 V HN 0.551 nan 8.190 nan 0.000 0.447 158 H N -1.061 117.770 119.070 -0.398 0.000 2.319 158 H HA -0.217 4.342 4.556 0.004 0.000 0.299 158 H C 2.308 177.413 175.328 -0.372 0.000 1.092 158 H CA 2.557 58.345 56.048 -0.433 0.000 1.302 158 H CB -0.182 29.412 29.762 -0.280 0.000 1.373 158 H HN 0.521 nan 8.280 nan 0.000 0.497 159 Y N 0.753 120.988 120.300 -0.109 0.000 2.337 159 Y HA -0.117 4.435 4.550 0.003 0.000 0.293 159 Y C 2.992 178.779 175.900 -0.188 0.000 1.123 159 Y CA 0.681 58.701 58.100 -0.133 0.000 1.201 159 Y CB 0.128 38.576 38.460 -0.020 0.000 1.011 159 Y HN 0.221 nan 8.280 nan 0.000 0.545 160 Q N 0.278 120.040 119.800 -0.064 0.000 2.050 160 Q HA -0.177 4.166 4.340 0.004 0.000 0.202 160 Q C 2.369 178.242 176.000 -0.211 0.000 0.980 160 Q CA 1.367 57.096 55.803 -0.122 0.000 0.840 160 Q CB -0.602 28.047 28.738 -0.148 0.000 0.898 160 Q HN 0.544 nan 8.270 nan 0.000 0.424 161 L N 0.706 121.721 121.223 -0.347 0.000 2.083 161 L HA -0.181 4.161 4.340 0.004 0.000 0.209 161 L C 2.628 179.319 176.870 -0.298 0.000 1.083 161 L CA 1.269 55.864 54.840 -0.409 0.000 0.752 161 L CB -0.450 41.260 42.059 -0.581 0.000 0.899 161 L HN 0.217 nan 8.230 nan 0.000 0.433 162 K N 0.931 121.142 120.400 -0.315 0.000 2.147 162 K HA -0.167 4.155 4.320 0.004 0.000 0.205 162 K C 2.020 178.553 176.600 -0.112 0.000 1.049 162 K CA 1.316 57.468 56.287 -0.226 0.000 0.936 162 K CB -0.041 32.307 32.500 -0.253 0.000 0.722 162 K HN 0.261 nan 8.250 nan 0.000 0.446 163 I N 0.825 121.344 120.570 -0.085 0.000 2.353 163 I HA -0.213 3.959 4.170 0.004 0.000 0.248 163 I C 2.067 178.148 176.117 -0.061 0.000 1.119 163 I CA 0.882 62.153 61.300 -0.048 0.000 1.417 163 I CB -0.055 37.926 38.000 -0.032 0.000 1.078 163 I HN 0.162 nan 8.210 nan 0.000 0.421 164 I N 0.658 121.174 120.570 -0.091 0.000 2.439 164 I HA -0.184 3.988 4.170 0.004 0.000 0.251 164 I C 2.720 178.798 176.117 -0.065 0.000 1.139 164 I CA 0.948 62.202 61.300 -0.077 0.000 1.438 164 I CB -0.375 37.564 38.000 -0.101 0.000 1.085 164 I HN 0.134 nan 8.210 nan 0.000 0.427 165 A N 0.814 123.585 122.820 -0.083 0.000 1.969 165 A HA -0.057 4.266 4.320 0.004 0.000 0.218 165 A C 2.486 180.044 177.584 -0.042 0.000 1.169 165 A CA 1.583 53.583 52.037 -0.062 0.000 0.635 165 A CB -0.566 18.387 19.000 -0.078 0.000 0.810 165 A HN 0.405 nan 8.150 nan 0.000 0.445 166 A N -0.208 122.587 122.820 -0.041 0.000 2.066 166 A HA -0.037 4.285 4.320 0.004 0.000 0.218 166 A C 1.944 179.516 177.584 -0.021 0.000 1.157 166 A CA 1.343 53.364 52.037 -0.026 0.000 0.670 166 A CB -0.321 18.667 19.000 -0.020 0.000 0.804 166 A HN 0.522 nan 8.150 nan 0.000 0.453 167 K N -0.457 119.929 120.400 -0.024 0.000 2.362 167 K HA -0.023 4.300 4.320 0.004 0.000 0.200 167 K C -0.295 176.296 176.600 -0.013 0.000 1.046 167 K CA 0.889 57.165 56.287 -0.017 0.000 0.952 167 K CB -0.025 32.464 32.500 -0.018 0.000 0.753 167 K HN 0.284 nan 8.250 nan 0.000 0.466 168 T N 1.346 115.891 114.554 -0.015 0.000 2.864 168 T HA 0.262 4.614 4.350 0.004 0.000 0.310 168 T C -0.799 173.894 174.700 -0.011 0.000 1.040 168 T CA -0.513 61.580 62.100 -0.011 0.000 0.977 168 T CB 1.644 70.507 68.868 -0.010 0.000 0.976 168 T HN -0.279 nan 8.240 nan 0.000 0.459 169 V N 6.199 126.107 119.914 -0.009 0.000 2.318 169 V HA 0.389 4.511 4.120 0.004 0.000 0.271 169 V C 0.129 176.218 176.094 -0.008 0.000 1.030 169 V CA -0.726 61.569 62.300 -0.009 0.000 0.844 169 V CB 0.579 32.397 31.823 -0.007 0.000 1.015 169 V HN 0.728 nan 8.190 nan 0.000 0.460 170 L N 4.321 125.539 121.223 -0.009 0.000 2.334 170 L HA 0.496 4.838 4.340 0.004 0.000 0.277 170 L C 0.564 177.429 176.870 -0.009 0.000 1.075 170 L CA -0.263 54.571 54.840 -0.009 0.000 0.804 170 L CB 0.823 42.876 42.059 -0.011 0.000 1.174 170 L HN 0.537 nan 8.230 nan 0.000 0.438 171 N N 4.185 122.880 118.700 -0.009 0.000 2.457 171 N HA 0.191 4.933 4.740 0.004 0.000 0.250 171 N C -1.733 173.771 175.510 -0.011 0.000 0.982 171 N CA -1.744 51.301 53.050 -0.008 0.000 0.941 171 N CB 1.878 40.361 38.487 -0.007 0.000 1.120 171 N HN 0.345 nan 8.380 nan 0.000 0.505 172 P HA -0.196 nan 4.420 nan 0.000 0.217 172 P C 0.611 177.902 177.300 -0.015 0.000 1.148 172 P CA 1.421 64.512 63.100 -0.015 0.000 0.834 172 P CB 0.436 32.127 31.700 -0.015 0.000 0.783 173 K N -0.412 119.982 120.400 -0.011 0.000 2.280 173 K HA -0.129 4.193 4.320 0.004 0.000 0.202 173 K C 2.162 178.756 176.600 -0.010 0.000 1.047 173 K CA 1.149 57.430 56.287 -0.009 0.000 0.942 173 K CB -0.207 32.291 32.500 -0.004 0.000 0.739 173 K HN 0.332 nan 8.250 nan 0.000 0.457 174 Q N -0.680 119.113 119.800 -0.011 0.000 2.319 174 Q HA 0.144 4.487 4.340 0.004 0.000 0.209 174 Q C -0.103 175.887 176.000 -0.016 0.000 0.884 174 Q CA 0.021 55.817 55.803 -0.012 0.000 0.938 174 Q CB 0.578 29.310 28.738 -0.009 0.000 1.098 174 Q HN 0.121 nan 8.270 nan 0.000 0.517 175 M N 1.017 120.606 119.600 -0.019 0.000 2.367 175 M HA 0.319 4.802 4.480 0.004 0.000 0.339 175 M C -0.258 176.022 176.300 -0.033 0.000 1.177 175 M CA -0.578 54.707 55.300 -0.024 0.000 1.068 175 M CB 0.971 33.557 32.600 -0.024 0.000 1.602 175 M HN 0.045 nan 8.290 nan 0.000 0.457 176 L N 1.832 123.032 121.223 -0.038 0.000 2.456 176 L HA 0.160 4.503 4.340 0.004 0.000 0.272 176 L C 1.019 177.850 176.870 -0.066 0.000 1.189 176 L CA -0.309 54.500 54.840 -0.052 0.000 0.846 176 L CB 0.389 42.419 42.059 -0.049 0.000 1.111 176 L HN 0.856 nan 8.230 nan 0.000 0.475 177 S N 1.931 117.575 115.700 -0.093 0.000 2.614 177 S HA 0.272 4.744 4.470 0.004 0.000 0.265 177 S C -1.888 172.642 174.600 -0.118 0.000 1.303 177 S CA -1.194 56.941 58.200 -0.109 0.000 1.000 177 S CB 1.118 64.227 63.200 -0.151 0.000 0.935 177 S HN 0.404 nan 8.310 nan 0.000 0.551 178 P HA -0.062 nan 4.420 nan 0.000 0.217 178 P C 1.550 178.785 177.300 -0.108 0.000 1.148 178 P CA 1.112 64.160 63.100 -0.088 0.000 0.828 178 P CB 0.061 31.722 31.700 -0.066 0.000 0.783 179 R N -0.162 120.229 120.500 -0.182 0.000 2.070 179 R HA -0.146 4.196 4.340 0.004 0.000 0.233 179 R C 2.273 178.435 176.300 -0.229 0.000 1.137 179 R CA 1.680 57.624 56.100 -0.261 0.000 0.945 179 R CB -0.556 29.382 30.300 -0.604 0.000 0.845 179 R HN 0.253 nan 8.270 nan 0.000 0.430 180 E N -0.224 119.807 120.200 -0.283 0.000 2.085 180 E HA -0.263 4.090 4.350 0.004 0.000 0.194 180 E C 1.887 178.458 176.600 -0.048 0.000 0.994 180 E CA 1.499 57.824 56.400 -0.126 0.000 0.801 180 E CB -0.118 29.511 29.700 -0.119 0.000 0.743 180 E HN 0.150 nan 8.360 nan 0.000 0.453 181 M N 0.721 120.278 119.600 -0.071 0.000 2.065 181 M HA -0.169 4.313 4.480 0.004 0.000 0.259 181 M C 1.939 178.201 176.300 -0.063 0.000 1.069 181 M CA 1.581 56.844 55.300 -0.062 0.000 1.110 181 M CB -0.239 32.317 32.600 -0.073 0.000 1.328 181 M HN 0.074 nan 8.290 nan 0.000 0.405 182 L N -1.302 119.890 121.223 -0.052 0.000 2.083 182 L HA -0.296 4.046 4.340 0.004 0.000 0.209 182 L C 2.419 179.320 176.870 0.051 0.000 1.083 182 L CA 1.244 56.052 54.840 -0.053 0.000 0.752 182 L CB -0.851 41.232 42.059 0.039 0.000 0.899 182 L HN 0.424 nan 8.230 nan 0.000 0.433 183 C N -0.690 118.689 119.300 0.130 0.000 2.435 183 C HA -0.111 4.351 4.460 0.004 0.000 0.279 183 C C 2.644 177.719 174.990 0.141 0.000 1.321 183 C CA 0.119 59.261 59.018 0.206 0.000 1.752 183 C CB -0.618 27.254 27.740 0.219 0.000 1.959 183 C HN 0.471 nan 8.230 nan 0.000 0.500 184 L N 0.853 122.113 121.223 0.062 0.000 2.093 184 L HA -0.014 4.328 4.340 0.004 0.000 0.208 184 L C 2.409 179.286 176.870 0.010 0.000 1.085 184 L CA 1.902 56.763 54.840 0.034 0.000 0.755 184 L CB -0.761 41.300 42.059 0.003 0.000 0.904 184 L HN 0.178 nan 8.230 nan 0.000 0.435 185 V N -1.450 118.427 119.914 -0.063 0.000 2.358 185 V HA -0.274 3.848 4.120 0.004 0.000 0.246 185 V C 2.193 178.231 176.094 -0.094 0.000 1.047 185 V CA 2.016 64.227 62.300 -0.147 0.000 1.035 185 V CB -0.849 30.788 31.823 -0.310 0.000 0.658 185 V HN 0.556 nan 8.190 nan 0.000 0.452 186 W N -0.142 121.168 121.300 0.016 0.000 2.402 186 W HA -0.065 4.597 4.660 0.004 0.000 0.286 186 W C 2.530 179.059 176.519 0.017 0.000 1.221 186 W CA 0.750 58.105 57.345 0.017 0.000 1.257 186 W CB -0.196 29.276 29.460 0.021 0.000 1.120 186 W HN 0.197 nan 8.180 nan 0.000 0.551 187 A N 0.117 123.083 122.820 0.243 0.000 1.898 187 A HA -0.221 4.101 4.320 0.004 0.000 0.216 187 A C 1.989 179.640 177.584 0.112 0.000 1.181 187 A CA 1.958 54.085 52.037 0.151 0.000 0.620 187 A CB -1.317 17.747 19.000 0.107 0.000 0.819 187 A HN 0.218 nan 8.150 nan 0.000 0.442 188 S N -0.419 115.331 115.700 0.083 0.000 2.500 188 S HA -0.079 4.393 4.470 0.004 0.000 0.239 188 S C 1.366 176.007 174.600 0.068 0.000 0.989 188 S CA 1.433 59.664 58.200 0.052 0.000 0.951 188 S CB -0.298 62.911 63.200 0.016 0.000 0.759 188 S HN 0.573 nan 8.310 nan 0.000 0.523 189 K N 0.267 120.739 120.400 0.120 0.000 2.372 189 K HA 0.303 4.625 4.320 0.004 0.000 0.200 189 K C 0.977 177.665 176.600 0.147 0.000 1.022 189 K CA 0.326 56.702 56.287 0.148 0.000 1.125 189 K CB 0.253 32.898 32.500 0.241 0.000 0.855 189 K HN 0.497 nan 8.250 nan 0.000 0.524 190 G N 2.168 111.040 108.800 0.120 0.000 2.136 190 G HA2 -0.203 3.760 3.960 0.004 0.000 0.242 190 G HA3 -0.203 3.760 3.960 0.004 0.000 0.242 190 G C -0.342 174.605 174.900 0.079 0.000 0.989 190 G CA -0.104 45.048 45.100 0.087 0.000 0.682 190 G HN 0.038 nan 8.290 nan 0.000 0.522 191 K N 1.516 121.981 120.400 0.109 0.000 2.130 191 K HA 0.597 4.919 4.320 0.004 0.000 0.268 191 K C 1.095 177.718 176.600 0.039 0.000 0.983 191 K CA 0.157 56.472 56.287 0.046 0.000 0.893 191 K CB 1.252 33.755 32.500 0.004 0.000 1.066 191 K HN 0.494 nan 8.250 nan 0.000 0.450 192 T N -1.841 112.714 114.554 0.002 0.000 2.732 192 T HA 0.277 4.629 4.350 0.004 0.000 0.287 192 T C 1.501 176.201 174.700 0.001 0.000 0.993 192 T CA -0.069 62.035 62.100 0.006 0.000 0.966 192 T CB 0.780 69.643 68.868 -0.007 0.000 1.047 192 T HN 0.440 nan 8.240 nan 0.000 0.527 193 A N 0.709 123.533 122.820 0.008 0.000 1.933 193 A HA -0.025 4.298 4.320 0.004 0.000 0.218 193 A C 2.628 180.203 177.584 -0.017 0.000 1.175 193 A CA 1.960 54.002 52.037 0.009 0.000 0.628 193 A CB -1.472 17.534 19.000 0.009 0.000 0.814 193 A HN 0.808 nan 8.150 nan 0.000 0.444 194 S N -0.461 115.223 115.700 -0.028 0.000 2.368 194 S HA -0.111 4.361 4.470 0.004 0.000 0.224 194 S C 1.873 176.430 174.600 -0.072 0.000 1.029 194 S CA 1.409 59.584 58.200 -0.042 0.000 0.988 194 S CB -0.435 62.744 63.200 -0.036 0.000 0.838 194 S HN 0.347 nan 8.310 nan 0.000 0.462 195 V N 1.756 121.615 119.914 -0.091 0.000 2.358 195 V HA -0.153 3.969 4.120 0.004 0.000 0.246 195 V C 2.513 178.462 176.094 -0.241 0.000 1.047 195 V CA 1.942 64.150 62.300 -0.154 0.000 1.035 195 V CB -1.300 30.432 31.823 -0.151 0.000 0.658 195 V HN 0.488 nan 8.190 nan 0.000 0.452 196 T N 0.575 115.011 114.554 -0.197 0.000 2.708 196 T HA -0.182 4.170 4.350 0.004 0.000 0.266 196 T C 2.096 176.714 174.700 -0.138 0.000 1.037 196 T CA 1.717 63.683 62.100 -0.224 0.000 1.146 196 T CB -0.450 68.413 68.868 -0.008 0.000 0.865 196 T HN 0.571 nan 8.240 nan 0.000 0.435 197 A N 2.381 125.161 122.820 -0.067 0.000 1.940 197 A HA -0.172 4.150 4.320 0.004 0.000 0.219 197 A C 2.194 179.745 177.584 -0.055 0.000 1.176 197 A CA 1.568 53.585 52.037 -0.033 0.000 0.631 197 A CB -0.594 18.390 19.000 -0.026 0.000 0.814 197 A HN 0.406 nan 8.150 nan 0.000 0.446 198 N N -0.279 118.364 118.700 -0.095 0.000 2.381 198 N HA -0.021 4.722 4.740 0.004 0.000 0.182 198 N C 1.535 176.975 175.510 -0.116 0.000 1.025 198 N CA 1.011 54.004 53.050 -0.096 0.000 0.888 198 N CB -0.302 38.122 38.487 -0.105 0.000 0.965 198 N HN 0.535 nan 8.380 nan 0.000 0.438 199 L N 0.105 121.213 121.223 -0.192 0.000 2.145 199 L HA -0.022 4.321 4.340 0.004 0.000 0.201 199 L C 2.397 179.250 176.870 -0.028 0.000 1.075 199 L CA 1.273 55.993 54.840 -0.199 0.000 0.773 199 L CB -0.601 41.122 42.059 -0.560 0.000 0.936 199 L HN 0.208 nan 8.230 nan 0.000 0.451 200 T N -3.762 110.802 114.554 0.016 0.000 3.014 200 T HA 0.137 4.489 4.350 0.004 0.000 0.263 200 T C 1.553 176.299 174.700 0.077 0.000 1.078 200 T CA 0.732 62.900 62.100 0.113 0.000 1.135 200 T CB 0.351 69.326 68.868 0.178 0.000 0.895 200 T HN 0.470 nan 8.240 nan 0.000 0.480 201 G N 1.319 110.144 108.800 0.041 0.000 2.175 201 G HA2 -0.186 3.777 3.960 0.004 0.000 0.244 201 G HA3 -0.186 3.777 3.960 0.004 0.000 0.244 201 G C 0.041 174.970 174.900 0.050 0.000 0.982 201 G CA 0.002 45.124 45.100 0.036 0.000 0.641 201 G HN 0.660 nan 8.290 nan 0.000 0.527 202 I N 1.367 121.981 120.570 0.074 0.000 2.474 202 I HA 0.209 4.381 4.170 0.004 0.000 0.287 202 I C 0.866 177.004 176.117 0.034 0.000 1.048 202 I CA -0.749 60.605 61.300 0.090 0.000 1.383 202 I CB 0.957 39.063 38.000 0.178 0.000 1.412 202 I HN 0.251 nan 8.210 nan 0.000 0.531 203 N N 4.251 122.954 118.700 0.004 0.000 2.407 203 N HA 0.012 4.754 4.740 0.004 0.000 0.250 203 N C 0.990 176.481 175.510 -0.031 0.000 1.236 203 N CA 0.662 53.698 53.050 -0.023 0.000 0.879 203 N CB 1.154 39.616 38.487 -0.042 0.000 1.088 203 N HN 0.725 nan 8.380 nan 0.000 0.450 204 A N 3.991 126.795 122.820 -0.028 0.000 1.940 204 A HA -0.206 4.116 4.320 0.004 0.000 0.219 204 A C 2.166 179.731 177.584 -0.032 0.000 1.176 204 A CA 1.521 53.544 52.037 -0.024 0.000 0.631 204 A CB -0.567 18.419 19.000 -0.023 0.000 0.814 204 A HN 0.850 nan 8.150 nan 0.000 0.446 205 R N -0.934 119.539 120.500 -0.045 0.000 2.115 205 R HA -0.075 4.267 4.340 0.004 0.000 0.226 205 R C 1.826 178.077 176.300 -0.082 0.000 1.100 205 R CA 1.675 57.744 56.100 -0.051 0.000 0.980 205 R CB -0.367 29.900 30.300 -0.055 0.000 0.875 205 R HN 0.510 nan 8.270 nan 0.000 0.445 206 T N 0.363 114.834 114.554 -0.138 0.000 2.904 206 T HA -0.052 4.300 4.350 0.004 0.000 0.267 206 T C 1.837 176.325 174.700 -0.354 0.000 1.059 206 T CA 1.053 62.979 62.100 -0.290 0.000 1.137 206 T CB -0.043 68.624 68.868 -0.336 0.000 0.879 206 T HN 0.000 nan 8.240 nan 0.000 0.467 207 V N 1.975 121.805 119.914 -0.139 0.000 2.287 207 V HA -0.251 3.871 4.120 0.004 0.000 0.248 207 V C 2.683 178.793 176.094 0.027 0.000 1.053 207 V CA 1.736 64.040 62.300 0.006 0.000 1.027 207 V CB -0.679 31.176 31.823 0.054 0.000 0.646 207 V HN 0.541 nan 8.190 nan 0.000 0.447 208 Q N -0.814 118.992 119.800 0.009 0.000 2.170 208 Q HA -0.274 4.068 4.340 0.004 0.000 0.203 208 Q C 2.189 178.213 176.000 0.040 0.000 0.976 208 Q CA 2.012 57.832 55.803 0.029 0.000 0.858 208 Q CB -0.352 28.399 28.738 0.021 0.000 0.907 208 Q HN 0.848 nan 8.270 nan 0.000 0.433 209 H N -0.213 118.800 119.070 -0.095 0.000 2.357 209 H HA -0.115 4.443 4.556 0.004 0.000 0.301 209 H C 1.427 176.771 175.328 0.026 0.000 1.082 209 H CA 1.586 57.583 56.048 -0.085 0.000 1.342 209 H CB -0.209 29.440 29.762 -0.189 0.000 1.389 209 H HN 0.312 nan 8.280 nan 0.000 0.511 210 Y N -0.174 120.091 120.300 -0.058 0.000 2.242 210 Y HA -0.138 4.415 4.550 0.004 0.000 0.291 210 Y C 2.438 178.286 175.900 -0.088 0.000 1.137 210 Y CA 0.413 58.451 58.100 -0.103 0.000 1.181 210 Y CB 0.101 38.568 38.460 0.011 0.000 0.989 210 Y HN 0.177 nan 8.280 nan 0.000 0.527 211 L N -0.305 120.986 121.223 0.114 0.000 2.093 211 L HA -0.238 4.104 4.340 0.004 0.000 0.208 211 L C 1.792 178.670 176.870 0.013 0.000 1.085 211 L CA 1.029 55.906 54.840 0.062 0.000 0.755 211 L CB -0.432 41.664 42.059 0.060 0.000 0.904 211 L HN 0.236 nan 8.230 nan 0.000 0.435 212 D N 0.191 120.579 120.400 -0.020 0.000 2.144 212 D HA -0.153 4.489 4.640 0.004 0.000 0.199 212 D C 2.185 178.445 176.300 -0.065 0.000 0.984 212 D CA 1.127 55.103 54.000 -0.040 0.000 0.834 212 D CB 0.051 40.824 40.800 -0.044 0.000 0.955 212 D HN 0.293 nan 8.370 nan 0.000 0.465 213 K N 0.554 120.884 120.400 -0.117 0.000 2.103 213 K HA 0.020 4.342 4.320 0.004 0.000 0.204 213 K C 2.136 178.712 176.600 -0.041 0.000 1.052 213 K CA 0.840 57.071 56.287 -0.094 0.000 0.945 213 K CB 0.015 32.443 32.500 -0.119 0.000 0.722 213 K HN -0.015 nan 8.250 nan 0.000 0.443 214 A N 1.765 124.572 122.820 -0.023 0.000 1.933 214 A HA -0.177 4.145 4.320 0.004 0.000 0.218 214 A C 2.068 179.645 177.584 -0.011 0.000 1.175 214 A CA 1.275 53.303 52.037 -0.014 0.000 0.628 214 A CB -0.363 18.638 19.000 0.001 0.000 0.814 214 A HN 0.200 nan 8.150 nan 0.000 0.444 215 R N -0.728 119.767 120.500 -0.008 0.000 2.075 215 R HA -0.068 4.274 4.340 0.004 0.000 0.232 215 R C 2.507 178.803 176.300 -0.006 0.000 1.126 215 R CA 1.176 57.273 56.100 -0.004 0.000 0.963 215 R CB -0.433 29.867 30.300 -0.001 0.000 0.858 215 R HN 0.520 nan 8.270 nan 0.000 0.435 216 A N 1.454 124.268 122.820 -0.011 0.000 1.902 216 A HA -0.179 4.144 4.320 0.004 0.000 0.217 216 A C 1.919 179.499 177.584 -0.008 0.000 1.181 216 A CA 1.338 53.370 52.037 -0.008 0.000 0.623 216 A CB -0.233 18.761 19.000 -0.009 0.000 0.818 216 A HN 0.196 nan 8.150 nan 0.000 0.443 217 K N -0.531 119.862 120.400 -0.011 0.000 2.097 217 K HA 0.015 4.338 4.320 0.004 0.000 0.206 217 K C 1.200 177.795 176.600 -0.009 0.000 1.049 217 K CA 1.239 57.519 56.287 -0.011 0.000 0.933 217 K CB -0.235 32.255 32.500 -0.016 0.000 0.717 217 K HN 0.468 nan 8.250 nan 0.000 0.442 218 L N 0.400 121.618 121.223 -0.008 0.000 2.667 218 L HA 0.088 4.431 4.340 0.004 0.000 0.232 218 L C -0.294 176.574 176.870 -0.003 0.000 1.138 218 L CA -0.116 54.720 54.840 -0.006 0.000 0.921 218 L CB -0.012 42.043 42.059 -0.006 0.000 1.180 218 L HN 0.221 nan 8.230 nan 0.000 0.487 219 D N 1.547 121.945 120.400 -0.003 0.000 2.699 219 D HA -0.150 4.492 4.640 0.004 0.000 0.239 219 D C 0.286 176.586 176.300 0.001 0.000 1.136 219 D CA 0.834 54.833 54.000 -0.001 0.000 0.668 219 D CB -0.171 40.629 40.800 -0.000 0.000 1.060 219 D HN 0.418 nan 8.370 nan 0.000 0.429 220 A N -0.014 122.806 122.820 0.001 0.000 2.312 220 A HA 0.479 4.802 4.320 0.004 0.000 0.326 220 A C 1.033 178.620 177.584 0.004 0.000 1.172 220 A CA -0.445 51.594 52.037 0.003 0.000 0.821 220 A CB 1.035 20.037 19.000 0.004 0.000 1.166 220 A HN 0.135 nan 8.150 nan 0.000 0.493 221 E N 0.361 120.564 120.200 0.005 0.000 2.447 221 E HA 0.085 4.437 4.350 0.004 0.000 0.195 221 E C 0.340 176.945 176.600 0.008 0.000 1.028 221 E CA 0.830 57.234 56.400 0.006 0.000 0.876 221 E CB 0.254 29.958 29.700 0.006 0.000 0.885 221 E HN 0.742 nan 8.360 nan 0.000 0.500 222 S N -1.937 113.768 115.700 0.009 0.000 2.625 222 S HA 0.226 4.699 4.470 0.004 0.000 0.271 222 S C 0.656 175.264 174.600 0.014 0.000 1.161 222 S CA -0.848 57.359 58.200 0.012 0.000 0.820 222 S CB 1.389 64.596 63.200 0.012 0.000 1.137 222 S HN -0.150 nan 8.310 nan 0.000 0.470 223 V N 1.102 121.026 119.914 0.018 0.000 2.427 223 V HA 0.025 4.147 4.120 0.004 0.000 0.248 223 V C -1.072 175.034 176.094 0.020 0.000 1.051 223 V CA 1.607 63.920 62.300 0.022 0.000 1.048 223 V CB -1.765 30.075 31.823 0.029 0.000 0.666 223 V HN 0.696 nan 8.190 nan 0.000 0.456 224 P HA -0.183 nan 4.420 nan 0.000 0.218 224 P C 1.754 179.062 177.300 0.013 0.000 1.149 224 P CA 1.365 64.475 63.100 0.017 0.000 0.817 224 P CB 0.057 31.767 31.700 0.016 0.000 0.785 225 Q N -0.731 119.075 119.800 0.011 0.000 2.096 225 Q HA -0.129 4.213 4.340 0.004 0.000 0.197 225 Q C 1.987 177.991 176.000 0.007 0.000 0.964 225 Q CA 0.822 56.631 55.803 0.008 0.000 0.838 225 Q CB -0.651 28.091 28.738 0.007 0.000 0.906 225 Q HN 0.052 nan 8.270 nan 0.000 0.444 226 L N 0.299 121.527 121.223 0.009 0.000 2.013 226 L HA -0.190 4.153 4.340 0.004 0.000 0.212 226 L C 2.138 179.012 176.870 0.006 0.000 1.073 226 L CA 1.659 56.503 54.840 0.007 0.000 0.753 226 L CB -0.721 41.345 42.059 0.011 0.000 0.890 226 L HN 0.117 nan 8.230 nan 0.000 0.432 227 V N -0.057 119.863 119.914 0.010 0.000 2.343 227 V HA -0.291 3.831 4.120 0.004 0.000 0.247 227 V C 2.783 178.880 176.094 0.004 0.000 1.051 227 V CA 1.588 63.893 62.300 0.008 0.000 1.036 227 V CB -1.391 30.440 31.823 0.014 0.000 0.654 227 V HN 0.637 nan 8.190 nan 0.000 0.451 228 A N 0.121 122.945 122.820 0.006 0.000 1.858 228 A HA -0.191 4.131 4.320 0.004 0.000 0.216 228 A C 2.173 179.757 177.584 0.001 0.000 1.190 228 A CA 2.080 54.120 52.037 0.004 0.000 0.617 228 A CB -0.567 18.436 19.000 0.005 0.000 0.827 228 A HN 0.503 nan 8.150 nan 0.000 0.443 229 I N -0.351 120.219 120.570 0.001 0.000 2.315 229 I HA -0.243 3.930 4.170 0.004 0.000 0.248 229 I C 2.897 179.011 176.117 -0.004 0.000 1.117 229 I CA 0.931 62.230 61.300 -0.002 0.000 1.404 229 I CB -0.303 37.697 38.000 -0.001 0.000 1.071 229 I HN 0.368 nan 8.210 nan 0.000 0.419 230 A N 0.592 123.409 122.820 -0.005 0.000 1.930 230 A HA -0.153 4.169 4.320 0.004 0.000 0.217 230 A C 2.326 179.904 177.584 -0.010 0.000 1.175 230 A CA 1.259 53.291 52.037 -0.009 0.000 0.627 230 A CB -0.257 18.737 19.000 -0.011 0.000 0.815 230 A HN 0.166 nan 8.150 nan 0.000 0.443 231 K N 0.317 120.713 120.400 -0.007 0.000 2.026 231 K HA -0.125 4.198 4.320 0.004 0.000 0.208 231 K C 1.460 178.056 176.600 -0.006 0.000 1.048 231 K CA 1.474 57.757 56.287 -0.006 0.000 0.929 231 K CB -0.553 31.945 32.500 -0.002 0.000 0.713 231 K HN 0.486 nan 8.250 nan 0.000 0.439 232 D N 0.525 120.922 120.400 -0.004 0.000 2.144 232 D HA -0.140 4.502 4.640 0.004 0.000 0.199 232 D C 1.767 178.063 176.300 -0.006 0.000 0.984 232 D CA 0.992 54.989 54.000 -0.005 0.000 0.834 232 D CB -0.055 40.743 40.800 -0.004 0.000 0.955 232 D HN 0.207 nan 8.370 nan 0.000 0.465 233 R N -0.357 120.139 120.500 -0.007 0.000 2.313 233 R HA 0.152 4.494 4.340 0.004 0.000 0.199 233 R C 1.355 177.650 176.300 -0.007 0.000 0.958 233 R CA 0.536 56.632 56.100 -0.007 0.000 1.047 233 R CB 0.340 30.635 30.300 -0.008 0.000 0.955 233 R HN 0.155 nan 8.270 nan 0.000 0.481 234 G N 1.104 109.899 108.800 -0.008 0.000 2.162 234 G HA2 -0.292 3.670 3.960 0.004 0.000 0.260 234 G HA3 -0.292 3.670 3.960 0.004 0.000 0.260 234 G C 0.802 175.695 174.900 -0.011 0.000 0.976 234 G CA 0.270 45.365 45.100 -0.008 0.000 0.655 234 G HN 0.258 nan 8.290 nan 0.000 0.533 235 L N -1.331 119.884 121.223 -0.014 0.000 2.042 235 L HA 0.162 4.505 4.340 0.004 0.000 0.210 235 L C 1.770 178.624 176.870 -0.027 0.000 1.076 235 L CA 1.890 56.718 54.840 -0.020 0.000 0.749 235 L CB -0.615 41.431 42.059 -0.021 0.000 0.893 235 L HN 0.381 nan 8.230 nan 0.000 0.432 236 V N 0.000 119.898 119.914 -0.027 0.000 2.409 236 V HA 0.000 4.122 4.120 0.004 0.000 0.244 236 V CA 0.000 62.279 62.300 -0.036 0.000 1.235 236 V CB 0.000 31.795 31.823 -0.046 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556