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 1s3f_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKAVVPTGKI YLGSPFYSDA QRERAAKAKE LLAKNPSIAH VFFPFDDGFT DATA SEQUENCE DPDEKNPEIG GIRSMVWRDA TYQNDLTGIS NATCGVFLYD MDQLDDGSAF DATA SEQUENCE EIGFMRAMHK PVILVPFTEH PEKEKKMNLM IAQGVTTIID GNTEFEKLAD DATA SEQUENCE YNFNECPSNP VRGYGIY 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 K N 0.643 121.038 120.400 -0.009 0.000 2.484 2 K HA 0.662 5.005 4.320 0.039 0.000 0.280 2 K C -0.004 176.597 176.600 0.001 0.000 1.013 2 K CA 0.541 56.825 56.287 -0.005 0.000 1.029 2 K CB -0.297 32.201 32.500 -0.004 0.000 0.902 2 K HN 0.776 nan 8.250 nan 0.000 0.481 3 A N 1.764 124.587 122.820 0.006 0.000 2.322 3 A HA 0.466 4.809 4.320 0.039 0.000 0.269 3 A C 1.381 178.972 177.584 0.013 0.000 1.094 3 A CA -0.156 51.888 52.037 0.012 0.000 0.807 3 A CB 0.921 19.933 19.000 0.021 0.000 1.047 3 A HN 0.887 nan 8.150 nan 0.000 0.487 4 V N 0.889 120.811 119.914 0.013 0.000 2.951 4 V HA 0.230 4.373 4.120 0.039 0.000 0.255 4 V C 0.850 176.954 176.094 0.016 0.000 1.088 4 V CA 2.040 64.347 62.300 0.012 0.000 1.109 4 V CB -1.120 30.709 31.823 0.010 0.000 0.724 4 V HN 1.044 nan 8.190 nan 0.000 0.471 5 V N -1.657 118.270 119.914 0.021 0.000 3.147 5 V HA 0.644 4.788 4.120 0.039 0.000 0.299 5 V C -3.002 173.112 176.094 0.034 0.000 1.302 5 V CA -2.405 59.910 62.300 0.025 0.000 1.015 5 V CB 1.876 33.713 31.823 0.022 0.000 1.086 5 V HN -0.031 nan 8.190 nan 0.000 0.437 6 P HA 0.261 nan 4.420 nan 0.000 0.261 6 P C 0.410 177.746 177.300 0.059 0.000 1.173 6 P CA 0.791 63.924 63.100 0.055 0.000 0.760 6 P CB 0.646 32.379 31.700 0.056 0.000 0.783 7 T N 0.661 115.259 114.554 0.073 0.000 2.958 7 T HA 0.172 4.545 4.350 0.039 0.000 0.256 7 T C 0.893 175.652 174.700 0.097 0.000 0.983 7 T CA 0.112 62.256 62.100 0.074 0.000 0.924 7 T CB 0.166 69.074 68.868 0.065 0.000 1.136 7 T HN 0.514 nan 8.240 nan 0.000 0.506 8 G N 2.093 110.969 108.800 0.126 0.000 2.343 8 G HA2 0.385 4.368 3.960 0.039 0.000 0.254 8 G HA3 0.385 4.368 3.960 0.039 0.000 0.254 8 G C -0.613 174.332 174.900 0.074 0.000 1.277 8 G CA -0.105 45.081 45.100 0.143 0.000 0.909 8 G HN 0.257 nan 8.290 nan 0.000 0.502 9 K N 3.215 123.664 120.400 0.082 0.000 2.507 9 K HA 0.243 4.587 4.320 0.039 0.000 0.253 9 K C -0.449 176.191 176.600 0.067 0.000 0.969 9 K CA -0.755 55.593 56.287 0.101 0.000 0.908 9 K CB 1.657 34.237 32.500 0.133 0.000 1.127 9 K HN 0.278 nan 8.250 nan 0.000 0.437 10 I N 2.834 123.386 120.570 -0.030 0.000 2.428 10 I HA 0.119 4.313 4.170 0.039 0.000 0.289 10 I C -0.151 176.006 176.117 0.067 0.000 1.019 10 I CA -0.595 60.662 61.300 -0.072 0.000 1.351 10 I CB 0.275 38.104 38.000 -0.284 0.000 1.412 10 I HN 0.536 nan 8.210 nan 0.000 0.513 11 Y N 6.978 127.266 120.300 -0.021 0.000 2.417 11 Y HA 0.420 4.999 4.550 0.048 0.000 0.336 11 Y C -0.629 175.191 175.900 -0.134 0.000 0.961 11 Y CA -0.962 57.149 58.100 0.019 0.000 1.215 11 Y CB 1.182 39.656 38.460 0.025 0.000 1.120 11 Y HN 0.463 nan 8.280 nan 0.000 0.499 12 L N 7.065 128.033 121.223 -0.424 0.000 2.312 12 L HA 0.572 4.936 4.340 0.039 0.000 0.287 12 L C 0.268 176.884 176.870 -0.422 0.000 1.091 12 L CA 0.027 54.683 54.840 -0.308 0.000 0.846 12 L CB 0.017 42.045 42.059 -0.051 0.000 1.219 12 L HN 0.769 nan 8.230 nan 0.000 0.439 13 G N 2.873 111.339 108.800 -0.556 0.000 2.377 13 G HA2 0.571 4.555 3.960 0.039 0.000 0.299 13 G HA3 0.571 4.555 3.960 0.039 0.000 0.299 13 G C -0.980 174.012 174.900 0.153 0.000 1.150 13 G CA -0.111 44.836 45.100 -0.255 0.000 0.847 13 G HN 0.758 nan 8.290 nan 0.000 0.501 14 S N 1.886 117.762 115.700 0.293 0.000 2.608 14 S HA 0.533 5.026 4.470 0.039 0.000 0.285 14 S C -3.131 171.691 174.600 0.370 0.000 1.108 14 S CA -0.754 57.665 58.200 0.365 0.000 0.858 14 S CB 1.626 65.071 63.200 0.410 0.000 1.077 14 S HN 0.354 nan 8.310 nan 0.000 0.450 15 P HA 0.548 nan 4.420 nan 0.000 0.274 15 P C -1.066 176.339 177.300 0.176 0.000 1.246 15 P CA -0.231 62.992 63.100 0.205 0.000 0.795 15 P CB 0.269 32.032 31.700 0.105 0.000 1.006 16 F N -0.174 119.611 119.950 -0.276 0.000 3.012 16 F HA 0.497 5.048 4.527 0.040 0.000 0.346 16 F C 1.621 177.249 175.800 -0.287 0.000 1.239 16 F CA 0.354 58.077 58.000 -0.462 0.000 1.028 16 F CB -0.280 37.955 39.000 -1.275 0.000 1.497 16 F HN 0.433 nan 8.300 nan 0.000 0.521 17 Y N -2.134 117.864 120.300 -0.504 0.000 2.734 17 Y HA -0.330 4.243 4.550 0.039 0.000 0.481 17 Y C 1.153 176.862 175.900 -0.319 0.000 1.145 17 Y CA 1.309 59.217 58.100 -0.320 0.000 2.851 17 Y CB -2.514 35.874 38.460 -0.120 0.000 1.011 17 Y HN 1.466 nan 8.280 nan 0.000 0.572 18 S N 2.830 118.386 115.700 -0.239 0.000 2.558 18 S HA 0.326 4.819 4.470 0.039 0.000 0.293 18 S C 1.106 175.559 174.600 -0.245 0.000 1.292 18 S CA 0.573 58.660 58.200 -0.188 0.000 1.063 18 S CB -0.035 63.087 63.200 -0.129 0.000 0.831 18 S HN 1.109 nan 8.310 nan 0.000 0.499 19 D N 2.621 122.908 120.400 -0.188 0.000 2.106 19 D HA -0.178 4.485 4.640 0.039 0.000 0.191 19 D C 2.045 178.235 176.300 -0.182 0.000 0.997 19 D CA 1.915 55.805 54.000 -0.183 0.000 0.834 19 D CB -0.192 40.534 40.800 -0.124 0.000 0.956 19 D HN 0.674 nan 8.370 nan 0.000 0.448 20 A N 0.580 123.310 122.820 -0.151 0.000 1.902 20 A HA -0.214 4.130 4.320 0.039 0.000 0.217 20 A C 2.281 179.744 177.584 -0.202 0.000 1.181 20 A CA 1.736 53.682 52.037 -0.153 0.000 0.623 20 A CB -0.677 18.251 19.000 -0.120 0.000 0.818 20 A HN 0.398 nan 8.150 nan 0.000 0.443 21 Q N -0.654 119.027 119.800 -0.199 0.000 2.084 21 Q HA -0.172 4.192 4.340 0.039 0.000 0.202 21 Q C 2.325 178.219 176.000 -0.178 0.000 0.978 21 Q CA 1.540 57.232 55.803 -0.184 0.000 0.844 21 Q CB -0.215 28.448 28.738 -0.125 0.000 0.898 21 Q HN 0.618 nan 8.270 nan 0.000 0.426 22 R N 0.647 120.950 120.500 -0.328 0.000 2.096 22 R HA -0.156 4.207 4.340 0.039 0.000 0.235 22 R C 2.270 178.475 176.300 -0.158 0.000 1.127 22 R CA 1.329 57.188 56.100 -0.402 0.000 0.968 22 R CB -0.194 29.704 30.300 -0.671 0.000 0.861 22 R HN 0.379 nan 8.270 nan 0.000 0.440 23 E N 1.303 121.404 120.200 -0.165 0.000 2.058 23 E HA -0.243 4.130 4.350 0.039 0.000 0.194 23 E C 1.939 178.492 176.600 -0.079 0.000 0.997 23 E CA 1.318 57.654 56.400 -0.108 0.000 0.801 23 E CB 0.091 29.725 29.700 -0.109 0.000 0.746 23 E HN 0.260 nan 8.360 nan 0.000 0.450 24 R N 0.302 120.703 120.500 -0.164 0.000 2.080 24 R HA -0.145 4.218 4.340 0.039 0.000 0.236 24 R C 2.580 178.880 176.300 0.000 0.000 1.137 24 R CA 1.477 57.457 56.100 -0.199 0.000 0.943 24 R CB -0.571 29.363 30.300 -0.611 0.000 0.846 24 R HN 0.238 nan 8.270 nan 0.000 0.431 25 A N 1.355 124.156 122.820 -0.032 0.000 1.892 25 A HA -0.225 4.119 4.320 0.039 0.000 0.218 25 A C 2.419 179.891 177.584 -0.187 0.000 1.188 25 A CA 2.030 53.996 52.037 -0.119 0.000 0.631 25 A CB -0.930 18.002 19.000 -0.112 0.000 0.822 25 A HN 0.457 nan 8.150 nan 0.000 0.447 26 A N -0.572 122.188 122.820 -0.100 0.000 1.908 26 A HA -0.203 4.141 4.320 0.039 0.000 0.218 26 A C 2.163 179.710 177.584 -0.061 0.000 1.181 26 A CA 2.126 54.107 52.037 -0.093 0.000 0.627 26 A CB -0.446 18.526 19.000 -0.046 0.000 0.818 26 A HN 0.575 nan 8.150 nan 0.000 0.445 27 K N -0.566 119.845 120.400 0.017 0.000 2.155 27 K HA 0.038 4.381 4.320 0.039 0.000 0.203 27 K C 2.125 178.691 176.600 -0.057 0.000 1.052 27 K CA 0.948 57.251 56.287 0.026 0.000 0.948 27 K CB -0.272 32.348 32.500 0.201 0.000 0.728 27 K HN 0.370 nan 8.250 nan 0.000 0.448 28 A N 1.643 124.528 122.820 0.108 0.000 1.902 28 A HA -0.181 4.162 4.320 0.039 0.000 0.217 28 A C 1.865 179.398 177.584 -0.085 0.000 1.181 28 A CA 1.574 53.656 52.037 0.074 0.000 0.623 28 A CB -0.327 18.811 19.000 0.229 0.000 0.818 28 A HN 0.273 nan 8.150 nan 0.000 0.443 29 K N -0.289 120.028 120.400 -0.139 0.000 2.009 29 K HA -0.187 4.157 4.320 0.039 0.000 0.210 29 K C 2.019 178.545 176.600 -0.123 0.000 1.049 29 K CA 1.741 57.929 56.287 -0.166 0.000 0.929 29 K CB -0.267 32.105 32.500 -0.212 0.000 0.714 29 K HN 0.629 nan 8.250 nan 0.000 0.440 30 E N 0.954 121.087 120.200 -0.113 0.000 2.049 30 E HA -0.221 4.153 4.350 0.039 0.000 0.198 30 E C 2.156 178.696 176.600 -0.100 0.000 1.007 30 E CA 1.277 57.621 56.400 -0.094 0.000 0.809 30 E CB -0.220 29.428 29.700 -0.087 0.000 0.749 30 E HN 0.211 nan 8.360 nan 0.000 0.450 31 L N 0.599 121.735 121.223 -0.146 0.000 2.012 31 L HA -0.242 4.122 4.340 0.039 0.000 0.210 31 L C 2.546 179.377 176.870 -0.065 0.000 1.073 31 L CA 1.070 55.824 54.840 -0.144 0.000 0.748 31 L CB -0.412 41.478 42.059 -0.282 0.000 0.891 31 L HN 0.182 nan 8.230 nan 0.000 0.431 32 L N -0.567 120.618 121.223 -0.063 0.000 2.046 32 L HA -0.183 4.180 4.340 0.039 0.000 0.208 32 L C 2.824 179.672 176.870 -0.037 0.000 1.077 32 L CA 1.090 55.908 54.840 -0.037 0.000 0.747 32 L CB -0.771 41.228 42.059 -0.099 0.000 0.896 32 L HN 0.240 nan 8.230 nan 0.000 0.432 33 A N -0.039 122.747 122.820 -0.056 0.000 2.076 33 A HA -0.209 4.135 4.320 0.039 0.000 0.220 33 A C 2.161 179.734 177.584 -0.017 0.000 1.160 33 A CA 1.565 53.577 52.037 -0.042 0.000 0.653 33 A CB -0.356 18.614 19.000 -0.050 0.000 0.801 33 A HN 0.387 nan 8.150 nan 0.000 0.455 34 K N -0.312 120.080 120.400 -0.012 0.000 2.404 34 K HA 0.046 4.389 4.320 0.039 0.000 0.194 34 K C 0.175 176.792 176.600 0.029 0.000 1.023 34 K CA -0.230 56.059 56.287 0.002 0.000 1.094 34 K CB 0.073 32.568 32.500 -0.008 0.000 0.841 34 K HN 0.310 nan 8.250 nan 0.000 0.523 35 N N 1.820 120.551 118.700 0.051 0.000 2.422 35 N HA 0.074 4.838 4.740 0.039 0.000 0.264 35 N C -2.195 173.367 175.510 0.086 0.000 1.063 35 N CA -1.759 51.351 53.050 0.100 0.000 0.959 35 N CB 1.540 40.144 38.487 0.195 0.000 1.087 35 N HN -0.159 nan 8.380 nan 0.000 0.483 36 P HA -0.044 nan 4.420 nan 0.000 0.226 36 P C 0.976 178.321 177.300 0.075 0.000 1.153 36 P CA 0.827 63.963 63.100 0.059 0.000 0.777 36 P CB 0.266 31.993 31.700 0.044 0.000 0.794 37 S N -1.691 114.078 115.700 0.115 0.000 2.593 37 S HA 0.101 4.595 4.470 0.039 0.000 0.217 37 S C 0.709 175.404 174.600 0.157 0.000 0.966 37 S CA -0.146 58.136 58.200 0.137 0.000 0.914 37 S CB -0.796 62.505 63.200 0.168 0.000 0.776 37 S HN 0.013 nan 8.310 nan 0.000 0.523 38 I N 1.632 122.275 120.570 0.122 0.000 2.331 38 I HA 0.432 4.626 4.170 0.039 0.000 0.292 38 I C 1.081 177.229 176.117 0.051 0.000 0.998 38 I CA -0.456 60.878 61.300 0.057 0.000 1.267 38 I CB 1.642 39.628 38.000 -0.023 0.000 1.386 38 I HN 0.236 nan 8.210 nan 0.000 0.476 39 A N 5.598 128.457 122.820 0.065 0.000 2.063 39 A HA 0.118 4.462 4.320 0.039 0.000 0.211 39 A C 0.615 178.288 177.584 0.148 0.000 1.177 39 A CA 0.772 52.862 52.037 0.087 0.000 0.759 39 A CB 0.230 19.280 19.000 0.084 0.000 0.857 39 A HN 0.793 nan 8.150 nan 0.000 0.468 40 H N -1.337 117.734 119.070 0.001 0.000 3.094 40 H HA 0.506 5.085 4.556 0.038 0.000 0.346 40 H C -2.470 172.857 175.328 -0.001 0.000 1.238 40 H CA -0.331 55.723 56.048 0.011 0.000 1.209 40 H CB 1.778 31.559 29.762 0.032 0.000 1.911 40 H HN -0.028 nan 8.280 nan 0.000 0.540 41 V N 5.006 124.502 119.914 -0.696 0.000 2.531 41 V HA 0.293 4.437 4.120 0.039 0.000 0.301 41 V C -0.820 174.948 176.094 -0.543 0.000 1.034 41 V CA -0.707 61.314 62.300 -0.465 0.000 0.865 41 V CB 1.720 33.370 31.823 -0.288 0.000 0.995 41 V HN 0.534 nan 8.190 nan 0.000 0.424 42 F N 5.993 125.737 119.950 -0.344 0.000 2.449 42 F HA 0.733 5.285 4.527 0.043 0.000 0.342 42 F C -1.228 174.472 175.800 -0.167 0.000 1.127 42 F CA -1.162 56.737 58.000 -0.168 0.000 0.975 42 F CB 1.439 40.459 39.000 0.032 0.000 1.146 42 F HN 0.425 nan 8.300 nan 0.000 0.444 43 F N 9.810 129.159 119.950 -1.001 0.000 2.445 43 F HA 0.489 5.039 4.527 0.039 0.000 0.348 43 F C -1.800 173.328 175.800 -1.120 0.000 1.125 43 F CA -2.881 54.617 58.000 -0.836 0.000 0.983 43 F CB 1.359 40.069 39.000 -0.482 0.000 1.198 43 F HN 0.333 nan 8.300 nan 0.000 0.436 44 P HA -0.245 nan 4.420 nan 0.000 0.217 44 P C 1.360 178.054 177.300 -1.009 0.000 1.148 44 P CA 1.775 64.216 63.100 -1.099 0.000 0.834 44 P CB -0.041 31.157 31.700 -0.836 0.000 0.783 45 F N -0.036 119.263 119.950 -1.085 0.000 2.615 45 F HA -0.029 4.523 4.527 0.041 0.000 0.297 45 F C 2.082 177.663 175.800 -0.364 0.000 1.124 45 F CA 0.483 58.062 58.000 -0.702 0.000 1.451 45 F CB -0.716 37.650 39.000 -1.055 0.000 1.103 45 F HN -0.157 nan 8.300 nan 0.000 0.569 46 D N 0.400 120.707 120.400 -0.155 0.000 2.174 46 D HA -0.136 4.527 4.640 0.039 0.000 0.215 46 D C 0.558 176.857 176.300 -0.002 0.000 1.021 46 D CA 1.285 55.279 54.000 -0.011 0.000 0.910 46 D CB -0.454 40.323 40.800 -0.037 0.000 1.142 46 D HN 0.102 nan 8.370 nan 0.000 0.473 47 D N -0.535 119.853 120.400 -0.021 0.000 2.348 47 D HA 0.520 5.184 4.640 0.039 0.000 0.249 47 D C 0.437 176.768 176.300 0.052 0.000 1.110 47 D CA -0.002 54.021 54.000 0.039 0.000 0.967 47 D CB 1.677 42.515 40.800 0.064 0.000 1.139 47 D HN 0.186 nan 8.370 nan 0.000 0.466 48 G N -0.539 108.324 108.800 0.105 0.000 2.733 48 G HA2 0.483 4.467 3.960 0.039 0.000 0.288 48 G HA3 0.483 4.467 3.960 0.039 0.000 0.288 48 G C -1.796 173.235 174.900 0.218 0.000 1.373 48 G CA -0.655 44.545 45.100 0.166 0.000 0.895 48 G HN 0.294 nan 8.290 nan 0.000 0.479 49 F N 0.991 121.007 119.950 0.109 0.000 2.420 49 F HA 0.671 5.223 4.527 0.042 0.000 0.342 49 F C 0.017 175.975 175.800 0.264 0.000 1.113 49 F CA -0.493 57.565 58.000 0.097 0.000 1.059 49 F CB 2.103 41.068 39.000 -0.058 0.000 1.128 49 F HN 0.307 nan 8.300 nan 0.000 0.475 50 T N 5.050 119.240 114.554 -0.606 0.000 2.770 50 T HA 0.149 4.522 4.350 0.039 0.000 0.283 50 T C -1.117 173.164 174.700 -0.700 0.000 0.988 50 T CA -0.478 61.383 62.100 -0.399 0.000 0.957 50 T CB 0.743 69.481 68.868 -0.217 0.000 0.930 50 T HN 0.478 nan 8.240 nan 0.000 0.443 51 D N 4.382 124.623 120.400 -0.266 0.000 2.441 51 D HA 0.283 4.946 4.640 0.039 0.000 0.221 51 D C -1.577 174.690 176.300 -0.055 0.000 1.156 51 D CA -2.501 51.447 54.000 -0.087 0.000 0.896 51 D CB 1.376 42.309 40.800 0.223 0.000 1.028 51 D HN 0.105 nan 8.370 nan 0.000 0.509 52 P HA -0.118 nan 4.420 nan 0.000 0.223 52 P C 0.539 177.832 177.300 -0.011 0.000 1.140 52 P CA 0.800 63.873 63.100 -0.044 0.000 0.783 52 P CB 0.288 31.965 31.700 -0.038 0.000 0.759 53 D N -0.572 119.836 120.400 0.014 0.000 2.358 53 D HA 0.008 4.671 4.640 0.039 0.000 0.224 53 D C -0.109 176.205 176.300 0.022 0.000 1.123 53 D CA 0.155 54.170 54.000 0.025 0.000 0.833 53 D CB 0.101 40.930 40.800 0.048 0.000 0.946 53 D HN 0.211 nan 8.370 nan 0.000 0.505 54 E N 0.227 120.431 120.200 0.007 0.000 2.073 54 E HA 0.265 4.639 4.350 0.039 0.000 0.269 54 E C 1.088 177.670 176.600 -0.030 0.000 0.917 54 E CA -0.265 56.129 56.400 -0.010 0.000 0.757 54 E CB 1.352 31.037 29.700 -0.025 0.000 1.111 54 E HN 0.086 nan 8.360 nan 0.000 0.410 55 K N 2.248 122.633 120.400 -0.025 0.000 1.974 55 K HA -0.172 4.171 4.320 0.039 0.000 0.226 55 K C 1.050 177.626 176.600 -0.040 0.000 1.039 55 K CA 1.959 58.230 56.287 -0.027 0.000 1.022 55 K CB -1.467 31.020 32.500 -0.021 0.000 0.746 55 K HN 0.603 nan 8.250 nan 0.000 0.445 56 N N 2.423 121.096 118.700 -0.046 0.000 2.936 56 N HA 0.481 5.244 4.740 0.039 0.000 0.243 56 N C -2.646 172.815 175.510 -0.081 0.000 1.149 56 N CA -1.340 51.677 53.050 -0.055 0.000 0.914 56 N CB 0.316 38.777 38.487 -0.043 0.000 1.179 56 N HN 0.416 nan 8.380 nan 0.000 0.502 57 P HA 0.210 nan 4.420 nan 0.000 0.250 57 P C 0.190 177.388 177.300 -0.171 0.000 1.161 57 P CA 0.525 63.518 63.100 -0.179 0.000 0.863 57 P CB 0.020 31.595 31.700 -0.208 0.000 0.827 58 E N 3.995 124.095 120.200 -0.166 0.000 2.129 58 E HA 0.137 4.510 4.350 0.039 0.000 0.283 58 E C 0.530 177.032 176.600 -0.163 0.000 1.080 58 E CA -0.475 55.848 56.400 -0.129 0.000 0.867 58 E CB -0.387 29.257 29.700 -0.092 0.000 1.056 58 E HN 0.546 nan 8.360 nan 0.000 0.404 59 I N 2.492 122.987 120.570 -0.124 0.000 2.848 59 I HA 0.281 4.474 4.170 0.039 0.000 0.274 59 I C 1.349 177.439 176.117 -0.046 0.000 1.049 59 I CA 1.208 62.449 61.300 -0.099 0.000 2.038 59 I CB -0.462 37.519 38.000 -0.032 0.000 1.403 59 I HN 0.771 nan 8.210 nan 0.000 0.847 60 G N 0.641 109.403 108.800 -0.063 0.000 4.226 60 G HA2 -0.014 3.970 3.960 0.039 0.000 0.220 60 G HA3 -0.014 3.970 3.960 0.039 0.000 0.220 60 G C 0.451 175.333 174.900 -0.030 0.000 0.817 60 G CA -0.168 44.920 45.100 -0.020 0.000 0.879 60 G HN 0.523 nan 8.290 nan 0.000 0.669 61 G N 0.366 109.130 108.800 -0.060 0.000 2.508 61 G HA2 0.458 4.441 3.960 0.039 0.000 0.278 61 G HA3 0.458 4.441 3.960 0.039 0.000 0.278 61 G C 1.257 176.131 174.900 -0.044 0.000 1.389 61 G CA 0.208 45.277 45.100 -0.051 0.000 1.050 61 G HN 0.504 nan 8.290 nan 0.000 0.522 62 I N -0.458 120.092 120.570 -0.033 0.000 2.099 62 I HA -0.053 4.140 4.170 0.039 0.000 0.239 62 I C 1.197 177.311 176.117 -0.006 0.000 1.066 62 I CA 1.045 62.338 61.300 -0.012 0.000 1.324 62 I CB -0.369 37.627 38.000 -0.007 0.000 1.037 62 I HN 0.579 nan 8.210 nan 0.000 0.401 63 R N 0.674 121.149 120.500 -0.041 0.000 1.134 63 R HA -0.114 4.249 4.340 0.039 0.000 0.422 63 R C 0.156 176.503 176.300 0.078 0.000 1.353 63 R CA 0.605 56.677 56.100 -0.046 0.000 1.224 63 R CB -1.992 28.236 30.300 -0.121 0.000 3.509 63 R HN 0.659 nan 8.270 nan 0.000 0.499 64 S N 1.688 117.454 115.700 0.109 0.000 2.573 64 S HA 0.133 4.627 4.470 0.039 0.000 0.277 64 S C 1.241 175.965 174.600 0.208 0.000 1.346 64 S CA -0.026 58.264 58.200 0.150 0.000 1.034 64 S CB 0.987 64.283 63.200 0.160 0.000 0.879 64 S HN 0.606 nan 8.310 nan 0.000 0.528 65 M N 2.772 122.452 119.600 0.133 0.000 2.279 65 M HA 0.003 4.507 4.480 0.039 0.000 0.264 65 M C 1.615 177.977 176.300 0.102 0.000 1.062 65 M CA 1.250 56.609 55.300 0.099 0.000 1.099 65 M CB -0.980 31.651 32.600 0.052 0.000 1.394 65 M HN 0.683 nan 8.290 nan 0.000 0.426 66 V N -1.223 118.777 119.914 0.144 0.000 2.295 66 V HA -0.277 3.866 4.120 0.039 0.000 0.246 66 V C 2.002 178.198 176.094 0.169 0.000 1.049 66 V CA 2.082 64.467 62.300 0.142 0.000 1.024 66 V CB -1.116 30.839 31.823 0.220 0.000 0.648 66 V HN 0.782 nan 8.190 nan 0.000 0.447 67 W N 1.125 122.525 121.300 0.166 0.000 2.388 67 W HA -0.119 4.567 4.660 0.043 0.000 0.294 67 W C 2.644 179.210 176.519 0.078 0.000 1.212 67 W CA 1.483 58.971 57.345 0.239 0.000 1.271 67 W CB -0.127 29.467 29.460 0.223 0.000 1.126 67 W HN 0.026 nan 8.180 nan 0.000 0.535 68 R N 0.243 120.848 120.500 0.174 0.000 2.070 68 R HA -0.178 4.186 4.340 0.039 0.000 0.233 68 R C 1.934 178.112 176.300 -0.204 0.000 1.137 68 R CA 1.969 58.041 56.100 -0.046 0.000 0.945 68 R CB -0.813 29.550 30.300 0.105 0.000 0.845 68 R HN 0.164 nan 8.270 nan 0.000 0.430 69 D N 0.497 120.816 120.400 -0.134 0.000 2.092 69 D HA -0.167 4.497 4.640 0.039 0.000 0.193 69 D C 1.855 178.012 176.300 -0.239 0.000 0.994 69 D CA 1.701 55.625 54.000 -0.126 0.000 0.828 69 D CB -0.283 40.456 40.800 -0.102 0.000 0.963 69 D HN 0.269 nan 8.370 nan 0.000 0.450 70 A N 0.450 123.002 122.820 -0.447 0.000 1.933 70 A HA -0.154 4.189 4.320 0.039 0.000 0.218 70 A C 2.390 179.635 177.584 -0.565 0.000 1.175 70 A CA 2.075 53.704 52.037 -0.681 0.000 0.628 70 A CB -0.745 17.333 19.000 -1.536 0.000 0.814 70 A HN 0.220 nan 8.150 nan 0.000 0.444 71 T N -1.852 112.310 114.554 -0.654 0.000 2.851 71 T HA -0.089 4.284 4.350 0.039 0.000 0.262 71 T C 1.817 176.303 174.700 -0.357 0.000 1.043 71 T CA 1.407 63.133 62.100 -0.623 0.000 1.140 71 T CB -0.411 67.735 68.868 -1.204 0.000 0.872 71 T HN 0.558 nan 8.240 nan 0.000 0.446 72 Y N 2.168 122.217 120.300 -0.418 0.000 2.165 72 Y HA -0.192 4.381 4.550 0.038 0.000 0.286 72 Y C 2.630 178.381 175.900 -0.249 0.000 1.155 72 Y CA 1.637 59.559 58.100 -0.296 0.000 1.164 72 Y CB -0.477 37.830 38.460 -0.255 0.000 0.978 72 Y HN 0.067 nan 8.280 nan 0.000 0.513 73 Q N 0.642 120.270 119.800 -0.287 0.000 2.167 73 Q HA -0.156 4.207 4.340 0.039 0.000 0.202 73 Q C 1.785 177.593 176.000 -0.320 0.000 0.970 73 Q CA 1.846 57.442 55.803 -0.344 0.000 0.855 73 Q CB -0.494 28.109 28.738 -0.225 0.000 0.911 73 Q HN 0.445 nan 8.270 nan 0.000 0.438 74 N N 0.603 119.145 118.700 -0.263 0.000 2.223 74 N HA -0.124 4.640 4.740 0.039 0.000 0.185 74 N C 0.850 176.252 175.510 -0.180 0.000 1.016 74 N CA 1.346 54.285 53.050 -0.185 0.000 0.863 74 N CB -0.130 38.311 38.487 -0.076 0.000 0.983 74 N HN 0.364 nan 8.380 nan 0.000 0.429 75 D N 0.550 120.841 120.400 -0.182 0.000 2.123 75 D HA -0.009 4.655 4.640 0.039 0.000 0.200 75 D C 2.128 178.244 176.300 -0.307 0.000 0.976 75 D CA 0.373 54.327 54.000 -0.076 0.000 0.831 75 D CB -0.147 40.596 40.800 -0.095 0.000 0.974 75 D HN 0.224 nan 8.370 nan 0.000 0.469 76 L N 0.765 121.677 121.223 -0.518 0.000 2.131 76 L HA -0.122 4.242 4.340 0.039 0.000 0.210 76 L C 2.409 179.044 176.870 -0.392 0.000 1.092 76 L CA 0.986 55.478 54.840 -0.581 0.000 0.759 76 L CB -0.608 41.056 42.059 -0.657 0.000 0.903 76 L HN 0.025 nan 8.230 nan 0.000 0.435 77 T N -0.292 114.051 114.554 -0.352 0.000 2.821 77 T HA -0.095 4.279 4.350 0.039 0.000 0.267 77 T C 1.823 176.302 174.700 -0.368 0.000 1.046 77 T CA 1.302 63.219 62.100 -0.306 0.000 1.139 77 T CB -0.309 68.386 68.868 -0.288 0.000 0.871 77 T HN 0.553 nan 8.240 nan 0.000 0.454 78 G N 1.037 109.528 108.800 -0.515 0.000 2.408 78 G HA2 -0.087 3.897 3.960 0.039 0.000 0.217 78 G HA3 -0.087 3.897 3.960 0.039 0.000 0.217 78 G C 1.518 176.295 174.900 -0.205 0.000 1.150 78 G CA 0.284 45.055 45.100 -0.549 0.000 0.776 78 G HN 0.473 nan 8.290 nan 0.000 0.542 79 I N 0.754 121.060 120.570 -0.439 0.000 2.252 79 I HA -0.157 4.037 4.170 0.039 0.000 0.245 79 I C 3.011 179.026 176.117 -0.170 0.000 1.102 79 I CA 1.226 62.247 61.300 -0.465 0.000 1.385 79 I CB -0.184 37.486 38.000 -0.549 0.000 1.064 79 I HN 0.288 nan 8.210 nan 0.000 0.414 80 S N 1.264 116.871 115.700 -0.154 0.000 2.356 80 S HA -0.180 4.314 4.470 0.039 0.000 0.223 80 S C 1.828 176.393 174.600 -0.059 0.000 1.032 80 S CA 1.700 59.854 58.200 -0.076 0.000 1.005 80 S CB -0.265 62.882 63.200 -0.088 0.000 0.867 80 S HN 0.421 nan 8.310 nan 0.000 0.449 81 N N 1.768 120.417 118.700 -0.085 0.000 2.270 81 N HA 0.135 4.898 4.740 0.039 0.000 0.181 81 N C 0.769 176.286 175.510 0.011 0.000 1.016 81 N CA 0.772 53.792 53.050 -0.051 0.000 0.870 81 N CB -0.753 37.679 38.487 -0.092 0.000 0.979 81 N HN 0.514 nan 8.380 nan 0.000 0.431 82 A N 0.744 123.588 122.820 0.039 0.000 2.466 82 A HA 0.210 4.553 4.320 0.039 0.000 0.238 82 A C 1.386 179.026 177.584 0.093 0.000 1.074 82 A CA 0.332 52.432 52.037 0.104 0.000 0.774 82 A CB 0.189 19.288 19.000 0.165 0.000 1.015 82 A HN 0.377 nan 8.150 nan 0.000 0.498 83 T N -2.605 112.020 114.554 0.117 0.000 3.037 83 T HA 0.273 4.646 4.350 0.039 0.000 0.252 83 T C 0.580 175.379 174.700 0.164 0.000 1.073 83 T CA 0.603 62.778 62.100 0.124 0.000 1.091 83 T CB -1.255 67.691 68.868 0.131 0.000 0.935 83 T HN 1.721 nan 8.240 nan 0.000 0.488 84 C N -0.668 118.746 119.300 0.190 0.000 3.312 84 C HA 0.887 5.370 4.460 0.039 0.000 0.332 84 C C 0.029 175.167 174.990 0.247 0.000 1.340 84 C CA -0.854 58.310 59.018 0.243 0.000 1.265 84 C CB 1.275 29.221 27.740 0.344 0.000 1.563 84 C HN 0.526 nan 8.230 nan 0.000 0.471 85 G N 0.303 109.288 108.800 0.308 0.000 2.416 85 G HA2 0.684 4.668 3.960 0.039 0.000 0.329 85 G HA3 0.684 4.668 3.960 0.039 0.000 0.329 85 G C -1.430 173.607 174.900 0.228 0.000 1.173 85 G CA -0.616 44.660 45.100 0.292 0.000 0.929 85 G HN 1.314 nan 8.290 nan 0.000 0.475 86 V N 1.956 121.834 119.914 -0.060 0.000 2.409 86 V HA 0.415 4.558 4.120 0.039 0.000 0.290 86 V C -1.153 174.857 176.094 -0.140 0.000 1.017 86 V CA -0.596 61.738 62.300 0.057 0.000 0.841 86 V CB 0.890 32.758 31.823 0.075 0.000 1.003 86 V HN 0.601 nan 8.190 nan 0.000 0.426 87 F N 4.973 125.052 119.950 0.216 0.000 2.402 87 F HA 0.505 5.053 4.527 0.036 0.000 0.355 87 F C -0.010 175.974 175.800 0.306 0.000 1.123 87 F CA -0.848 57.310 58.000 0.263 0.000 1.021 87 F CB 1.637 40.793 39.000 0.261 0.000 1.160 87 F HN 0.213 nan 8.300 nan 0.000 0.451 88 L N 5.363 126.848 121.223 0.436 0.000 2.448 88 L HA 0.065 4.428 4.340 0.039 0.000 0.278 88 L C -0.609 176.553 176.870 0.487 0.000 1.201 88 L CA -0.409 54.705 54.840 0.457 0.000 1.036 88 L CB -1.494 40.730 42.059 0.274 0.000 1.325 88 L HN 0.420 nan 8.230 nan 0.000 0.441 89 Y N 2.109 122.623 120.300 0.357 0.000 2.436 89 Y HA 0.123 4.697 4.550 0.040 0.000 0.343 89 Y C 0.725 176.781 175.900 0.260 0.000 1.008 89 Y CA -0.318 57.941 58.100 0.265 0.000 1.241 89 Y CB 0.422 38.984 38.460 0.171 0.000 1.153 89 Y HN 0.452 nan 8.280 nan 0.000 0.521 90 D N 6.334 126.708 120.400 -0.044 0.000 2.336 90 D HA 0.033 4.696 4.640 0.039 0.000 0.249 90 D C 0.662 176.914 176.300 -0.079 0.000 1.213 90 D CA -0.063 53.935 54.000 -0.003 0.000 0.870 90 D CB 0.902 41.675 40.800 -0.046 0.000 1.076 90 D HN 0.610 nan 8.370 nan 0.000 0.483 91 M N 2.348 122.004 119.600 0.093 0.000 2.562 91 M HA -0.049 4.455 4.480 0.039 0.000 0.257 91 M C 0.783 177.135 176.300 0.086 0.000 1.099 91 M CA 0.611 55.984 55.300 0.122 0.000 1.099 91 M CB -0.240 32.486 32.600 0.209 0.000 1.427 91 M HN 0.323 nan 8.290 nan 0.000 0.489 92 D N 0.799 121.241 120.400 0.070 0.000 2.201 92 D HA -0.018 4.646 4.640 0.039 0.000 0.209 92 D C 0.792 177.094 176.300 0.003 0.000 0.961 92 D CA 0.711 54.739 54.000 0.045 0.000 0.861 92 D CB 0.153 41.007 40.800 0.089 0.000 0.997 92 D HN 0.504 nan 8.370 nan 0.000 0.486 93 Q N 1.094 120.888 119.800 -0.011 0.000 2.558 93 Q HA 0.411 4.774 4.340 0.039 0.000 0.252 93 Q C -0.617 175.345 176.000 -0.064 0.000 1.015 93 Q CA -0.385 55.403 55.803 -0.026 0.000 0.720 93 Q CB 1.040 29.768 28.738 -0.018 0.000 1.215 93 Q HN 0.031 nan 8.270 nan 0.000 0.500 94 L N 2.432 123.617 121.223 -0.064 0.000 2.559 94 L HA 0.068 4.431 4.340 0.039 0.000 0.274 94 L C 0.081 176.906 176.870 -0.076 0.000 1.205 94 L CA 0.265 55.035 54.840 -0.118 0.000 0.907 94 L CB 0.050 42.101 42.059 -0.014 0.000 1.153 94 L HN 0.645 nan 8.230 nan 0.000 0.490 95 D N 2.270 122.595 120.400 -0.126 0.000 2.373 95 D HA 0.059 4.723 4.640 0.039 0.000 0.227 95 D C 0.807 177.157 176.300 0.085 0.000 1.091 95 D CA -0.574 53.429 54.000 0.004 0.000 0.840 95 D CB 1.047 41.869 40.800 0.037 0.000 1.060 95 D HN 0.509 nan 8.370 nan 0.000 0.502 96 D N 2.289 122.752 120.400 0.104 0.000 2.219 96 D HA -0.097 4.566 4.640 0.039 0.000 0.205 96 D C 1.894 178.311 176.300 0.196 0.000 0.970 96 D CA 0.933 55.021 54.000 0.146 0.000 0.851 96 D CB -0.608 40.262 40.800 0.116 0.000 0.943 96 D HN 0.507 nan 8.370 nan 0.000 0.488 97 G N 0.257 109.163 108.800 0.178 0.000 2.418 97 G HA2 -0.262 3.721 3.960 0.039 0.000 0.217 97 G HA3 -0.262 3.721 3.960 0.039 0.000 0.217 97 G C 1.842 176.933 174.900 0.319 0.000 1.158 97 G CA 1.033 46.254 45.100 0.203 0.000 0.771 97 G HN 0.358 nan 8.290 nan 0.000 0.545 98 S N 0.906 116.804 115.700 0.330 0.000 2.368 98 S HA 0.011 4.504 4.470 0.039 0.000 0.225 98 S C 2.781 177.545 174.600 0.274 0.000 1.030 98 S CA 1.178 59.636 58.200 0.431 0.000 0.999 98 S CB -0.337 63.155 63.200 0.487 0.000 0.844 98 S HN 0.582 nan 8.310 nan 0.000 0.459 99 A N 0.885 123.871 122.820 0.277 0.000 1.902 99 A HA -0.059 4.284 4.320 0.039 0.000 0.217 99 A C 1.872 179.538 177.584 0.137 0.000 1.181 99 A CA 1.351 53.492 52.037 0.172 0.000 0.623 99 A CB -0.887 18.239 19.000 0.210 0.000 0.818 99 A HN 0.515 nan 8.150 nan 0.000 0.443 100 F N 1.901 121.905 119.950 0.090 0.000 2.065 100 F HA -0.270 4.287 4.527 0.049 0.000 0.298 100 F C 2.428 178.299 175.800 0.119 0.000 1.112 100 F CA 2.409 60.473 58.000 0.106 0.000 1.212 100 F CB -0.243 38.834 39.000 0.128 0.000 0.975 100 F HN 0.509 nan 8.300 nan 0.000 0.476 101 E N 0.175 120.572 120.200 0.327 0.000 2.274 101 E HA -0.159 4.214 4.350 0.039 0.000 0.194 101 E C 2.292 178.915 176.600 0.039 0.000 0.996 101 E CA 1.392 57.919 56.400 0.212 0.000 0.840 101 E CB -0.660 29.292 29.700 0.419 0.000 0.772 101 E HN 0.541 nan 8.360 nan 0.000 0.491 102 I N 2.014 122.453 120.570 -0.219 0.000 2.163 102 I HA -0.153 4.041 4.170 0.039 0.000 0.240 102 I C 2.661 178.665 176.117 -0.187 0.000 1.081 102 I CA 1.409 62.464 61.300 -0.408 0.000 1.353 102 I CB -0.576 37.095 38.000 -0.549 0.000 1.054 102 I HN 0.235 nan 8.210 nan 0.000 0.407 103 G N 0.220 108.919 108.800 -0.168 0.000 2.422 103 G HA2 -0.295 3.689 3.960 0.039 0.000 0.218 103 G HA3 -0.295 3.689 3.960 0.039 0.000 0.218 103 G C 1.654 176.440 174.900 -0.190 0.000 1.146 103 G CA 0.404 45.400 45.100 -0.173 0.000 0.769 103 G HN 0.298 nan 8.290 nan 0.000 0.547 104 F N 0.816 120.556 119.950 -0.350 0.000 2.134 104 F HA 0.032 4.603 4.527 0.074 0.000 0.299 104 F C 2.832 178.503 175.800 -0.214 0.000 1.097 104 F CA 1.525 59.322 58.000 -0.338 0.000 1.264 104 F CB 0.023 38.782 39.000 -0.402 0.000 1.001 104 F HN 0.039 nan 8.300 nan 0.000 0.479 105 M N -0.719 118.936 119.600 0.092 0.000 2.175 105 M HA -0.152 4.351 4.480 0.039 0.000 0.264 105 M C 2.120 178.393 176.300 -0.044 0.000 1.063 105 M CA 1.117 56.455 55.300 0.062 0.000 1.119 105 M CB -0.302 32.382 32.600 0.140 0.000 1.377 105 M HN -0.039 nan 8.290 nan 0.000 0.415 106 R N 0.298 120.744 120.500 -0.091 0.000 2.115 106 R HA 0.028 4.392 4.340 0.039 0.000 0.230 106 R C 2.150 178.301 176.300 -0.249 0.000 1.111 106 R CA 1.414 57.440 56.100 -0.123 0.000 0.976 106 R CB -1.099 29.131 30.300 -0.116 0.000 0.870 106 R HN 0.377 nan 8.270 nan 0.000 0.445 107 A N 0.545 123.179 122.820 -0.310 0.000 2.019 107 A HA -0.067 4.277 4.320 0.039 0.000 0.219 107 A C 1.975 179.240 177.584 -0.531 0.000 1.164 107 A CA 1.092 52.873 52.037 -0.428 0.000 0.644 107 A CB -0.320 18.416 19.000 -0.441 0.000 0.805 107 A HN 0.200 nan 8.150 nan 0.000 0.449 108 M N -1.263 118.112 119.600 -0.376 0.000 2.561 108 M HA 0.077 4.581 4.480 0.039 0.000 0.238 108 M C 0.007 176.240 176.300 -0.111 0.000 1.131 108 M CA 0.243 55.398 55.300 -0.242 0.000 1.046 108 M CB -0.138 32.391 32.600 -0.119 0.000 1.532 108 M HN 0.552 nan 8.290 nan 0.000 0.497 109 H N -1.230 117.808 119.070 -0.052 0.000 3.080 109 H HA -0.128 4.393 4.556 -0.059 0.000 0.254 109 H C -0.299 175.032 175.328 0.005 0.000 1.179 109 H CA 0.739 56.772 56.048 -0.025 0.000 1.144 109 H CB -1.836 27.911 29.762 -0.025 0.000 1.261 109 H HN 0.446 nan 8.280 nan 0.000 0.333 110 K N 2.081 122.534 120.400 0.088 0.000 2.144 110 K HA 0.277 4.620 4.320 0.039 0.000 0.270 110 K C -2.008 174.662 176.600 0.116 0.000 1.005 110 K CA -1.449 54.901 56.287 0.106 0.000 0.932 110 K CB 1.027 33.589 32.500 0.102 0.000 1.021 110 K HN -0.011 nan 8.250 nan 0.000 0.462 111 P HA 0.062 nan 4.420 nan 0.000 0.271 111 P C -0.769 176.647 177.300 0.193 0.000 1.218 111 P CA -0.258 62.933 63.100 0.152 0.000 0.780 111 P CB 0.852 32.656 31.700 0.173 0.000 0.901 112 V N 4.445 124.461 119.914 0.171 0.000 2.483 112 V HA 0.270 4.414 4.120 0.039 0.000 0.297 112 V C 0.244 176.449 176.094 0.186 0.000 1.027 112 V CA -0.684 61.755 62.300 0.231 0.000 0.855 112 V CB 1.805 33.714 31.823 0.143 0.000 0.995 112 V HN 0.396 nan 8.190 nan 0.000 0.424 113 I N 5.666 126.383 120.570 0.244 0.000 2.304 113 I HA 0.359 4.552 4.170 0.039 0.000 0.291 113 I C -0.229 175.997 176.117 0.182 0.000 1.018 113 I CA -0.382 60.994 61.300 0.126 0.000 1.260 113 I CB 1.375 39.412 38.000 0.062 0.000 1.390 113 I HN 0.443 nan 8.210 nan 0.000 0.475 114 L N 8.273 129.540 121.223 0.075 0.000 2.289 114 L HA 0.421 4.784 4.340 0.039 0.000 0.285 114 L C -0.295 176.604 176.870 0.048 0.000 1.049 114 L CA -0.104 54.771 54.840 0.058 0.000 0.804 114 L CB 1.376 43.367 42.059 -0.114 0.000 1.195 114 L HN 0.322 nan 8.230 nan 0.000 0.428 115 V N 7.276 127.262 119.914 0.120 0.000 2.266 115 V HA 0.352 4.495 4.120 0.039 0.000 0.266 115 V C -2.159 173.903 176.094 -0.054 0.000 1.036 115 V CA -1.288 61.019 62.300 0.011 0.000 0.828 115 V CB 0.671 32.565 31.823 0.118 0.000 1.081 115 V HN 0.691 nan 8.190 nan 0.000 0.449 116 P HA 0.339 nan 4.420 nan 0.000 0.275 116 P C -1.062 176.075 177.300 -0.272 0.000 1.227 116 P CA 0.017 63.124 63.100 0.011 0.000 0.781 116 P CB 0.910 32.651 31.700 0.068 0.000 0.906 117 F N 0.382 120.381 119.950 0.081 0.000 2.556 117 F HA 0.522 5.072 4.527 0.038 0.000 0.314 117 F C 0.616 176.451 175.800 0.059 0.000 1.106 117 F CA -0.288 57.724 58.000 0.021 0.000 0.911 117 F CB 2.572 41.543 39.000 -0.047 0.000 1.190 117 F HN 0.172 nan 8.300 nan 0.000 0.448 118 T N 0.802 115.497 114.554 0.234 0.000 2.993 118 T HA 0.520 4.894 4.350 0.039 0.000 0.312 118 T C -0.012 174.780 174.700 0.153 0.000 1.115 118 T CA 0.084 62.301 62.100 0.195 0.000 1.027 118 T CB 1.597 70.575 68.868 0.182 0.000 1.116 118 T HN 0.811 nan 8.240 nan 0.000 0.464 119 E N 2.111 122.405 120.200 0.157 0.000 2.463 119 E HA 0.190 4.564 4.350 0.039 0.000 0.193 119 E C -0.137 176.316 176.600 -0.245 0.000 1.041 119 E CA 0.315 56.707 56.400 -0.014 0.000 0.879 119 E CB -0.177 29.500 29.700 -0.039 0.000 0.997 119 E HN 0.817 nan 8.360 nan 0.000 0.478 120 H N -0.618 118.480 119.070 0.045 0.000 2.380 120 H HA 0.295 4.874 4.556 0.039 0.000 0.231 120 H C -2.157 173.193 175.328 0.036 0.000 1.415 120 H CA -1.977 54.092 56.048 0.035 0.000 1.433 120 H CB 1.498 31.278 29.762 0.032 0.000 1.544 120 H HN 0.105 nan 8.280 nan 0.000 0.503 121 P HA -0.188 nan 4.420 nan 0.000 0.222 121 P C 1.625 178.956 177.300 0.051 0.000 1.147 121 P CA 0.964 64.098 63.100 0.057 0.000 0.790 121 P CB 0.496 32.212 31.700 0.026 0.000 0.780 122 E N 0.396 120.634 120.200 0.062 0.000 2.347 122 E HA -0.082 4.292 4.350 0.039 0.000 0.196 122 E C 0.291 176.926 176.600 0.059 0.000 1.008 122 E CA 0.816 57.246 56.400 0.051 0.000 0.852 122 E CB -0.329 29.402 29.700 0.051 0.000 0.783 122 E HN 0.242 nan 8.360 nan 0.000 0.505 123 K N 1.230 121.682 120.400 0.087 0.000 2.107 123 K HA 0.165 4.508 4.320 0.039 0.000 0.251 123 K C 0.135 176.768 176.600 0.054 0.000 1.012 123 K CA -0.558 55.770 56.287 0.069 0.000 0.920 123 K CB 0.818 33.364 32.500 0.076 0.000 1.033 123 K HN 0.015 nan 8.250 nan 0.000 0.478 124 E N 1.442 121.668 120.200 0.045 0.000 2.481 124 E HA -0.118 4.256 4.350 0.039 0.000 0.263 124 E C -0.719 175.929 176.600 0.079 0.000 0.992 124 E CA 0.735 57.163 56.400 0.048 0.000 0.938 124 E CB 0.492 30.219 29.700 0.044 0.000 0.933 124 E HN 0.163 nan 8.360 nan 0.000 0.453 125 K N 4.158 124.593 120.400 0.059 0.000 2.257 125 K HA 0.245 4.588 4.320 0.039 0.000 0.270 125 K C -0.597 176.139 176.600 0.228 0.000 1.098 125 K CA -0.105 56.226 56.287 0.073 0.000 0.943 125 K CB 0.841 33.217 32.500 -0.208 0.000 1.316 125 K HN 0.241 nan 8.250 nan 0.000 0.447 126 K N 2.482 123.100 120.400 0.364 0.000 2.469 126 K HA 0.500 4.844 4.320 0.039 0.000 0.254 126 K C -1.136 175.709 176.600 0.408 0.000 0.939 126 K CA -0.697 55.829 56.287 0.399 0.000 0.812 126 K CB 2.342 35.063 32.500 0.368 0.000 1.301 126 K HN 0.337 nan 8.250 nan 0.000 0.433 127 M N 1.894 121.622 119.600 0.214 0.000 2.484 127 M HA 0.297 4.800 4.480 0.039 0.000 0.289 127 M C -1.443 174.559 176.300 -0.498 0.000 1.206 127 M CA -0.802 54.451 55.300 -0.079 0.000 0.892 127 M CB 2.234 34.674 32.600 -0.267 0.000 1.712 127 M HN 0.645 nan 8.290 nan 0.000 0.462 128 N N 1.629 119.963 118.700 -0.609 0.000 2.492 128 N HA 0.099 4.862 4.740 0.039 0.000 0.262 128 N C 0.729 175.993 175.510 -0.411 0.000 1.202 128 N CA -0.251 52.335 53.050 -0.772 0.000 0.926 128 N CB 0.944 39.199 38.487 -0.388 0.000 1.078 128 N HN 0.689 nan 8.380 nan 0.000 0.454 129 L N 4.265 125.286 121.223 -0.337 0.000 2.043 129 L HA -0.206 4.157 4.340 0.039 0.000 0.212 129 L C 1.656 178.432 176.870 -0.158 0.000 1.075 129 L CA 1.802 56.527 54.840 -0.191 0.000 0.752 129 L CB -0.423 41.560 42.059 -0.126 0.000 0.891 129 L HN 0.743 nan 8.230 nan 0.000 0.432 130 M N -0.822 118.689 119.600 -0.148 0.000 2.149 130 M HA -0.190 4.314 4.480 0.039 0.000 0.261 130 M C 2.267 178.475 176.300 -0.154 0.000 1.064 130 M CA 1.471 56.696 55.300 -0.124 0.000 1.102 130 M CB -1.285 31.257 32.600 -0.097 0.000 1.369 130 M HN 0.266 nan 8.290 nan 0.000 0.408 131 I N 0.130 120.585 120.570 -0.192 0.000 2.277 131 I HA -0.105 4.089 4.170 0.039 0.000 0.243 131 I C 2.612 178.580 176.117 -0.248 0.000 1.094 131 I CA 1.279 62.427 61.300 -0.255 0.000 1.393 131 I CB -1.699 36.109 38.000 -0.320 0.000 1.078 131 I HN 0.170 nan 8.210 nan 0.000 0.417 132 A N -0.023 122.658 122.820 -0.232 0.000 1.940 132 A HA -0.264 4.080 4.320 0.039 0.000 0.219 132 A C 2.266 179.770 177.584 -0.133 0.000 1.176 132 A CA 1.939 53.859 52.037 -0.196 0.000 0.631 132 A CB -0.506 18.394 19.000 -0.167 0.000 0.814 132 A HN 0.409 nan 8.150 nan 0.000 0.446 133 Q N -1.131 118.599 119.800 -0.117 0.000 2.297 133 Q HA 0.162 4.526 4.340 0.039 0.000 0.203 133 Q C 1.989 177.940 176.000 -0.083 0.000 0.931 133 Q CA 1.209 56.963 55.803 -0.082 0.000 0.885 133 Q CB -0.564 28.132 28.738 -0.069 0.000 0.991 133 Q HN 0.514 nan 8.270 nan 0.000 0.498 134 G N -0.360 108.375 108.800 -0.109 0.000 2.408 134 G HA2 -0.094 3.889 3.960 0.039 0.000 0.217 134 G HA3 -0.094 3.889 3.960 0.039 0.000 0.217 134 G C 0.377 175.219 174.900 -0.096 0.000 1.150 134 G CA 0.413 45.450 45.100 -0.106 0.000 0.776 134 G HN 0.206 nan 8.290 nan 0.000 0.542 135 V N 1.253 121.096 119.914 -0.119 0.000 2.740 135 V HA 0.214 4.357 4.120 0.039 0.000 0.303 135 V C 1.808 177.877 176.094 -0.042 0.000 1.054 135 V CA 1.100 63.344 62.300 -0.093 0.000 1.106 135 V CB 1.536 33.275 31.823 -0.140 0.000 0.957 135 V HN 0.495 nan 8.190 nan 0.000 0.486 136 T N -0.601 113.953 114.554 -0.001 0.000 3.015 136 T HA 0.154 4.527 4.350 0.039 0.000 0.250 136 T C 0.538 175.258 174.700 0.032 0.000 1.057 136 T CA 0.180 62.294 62.100 0.024 0.000 1.066 136 T CB 0.324 69.225 68.868 0.054 0.000 0.959 136 T HN 0.606 nan 8.240 nan 0.000 0.488 137 T N 1.597 116.166 114.554 0.024 0.000 3.032 137 T HA 0.615 4.989 4.350 0.039 0.000 0.312 137 T C -1.491 173.195 174.700 -0.025 0.000 1.078 137 T CA -0.614 61.494 62.100 0.014 0.000 1.028 137 T CB 2.249 71.130 68.868 0.023 0.000 1.091 137 T HN 0.379 nan 8.240 nan 0.000 0.457 138 I N 3.590 124.147 120.570 -0.022 0.000 2.474 138 I HA 0.682 4.876 4.170 0.039 0.000 0.294 138 I C -1.447 174.654 176.117 -0.026 0.000 1.005 138 I CA -1.362 59.920 61.300 -0.029 0.000 1.113 138 I CB 0.948 38.939 38.000 -0.014 0.000 1.289 138 I HN 0.652 nan 8.210 nan 0.000 0.436 139 I N 6.198 126.746 120.570 -0.036 0.000 2.503 139 I HA 0.178 4.371 4.170 0.039 0.000 0.282 139 I C -0.951 175.136 176.117 -0.051 0.000 1.059 139 I CA -0.608 60.675 61.300 -0.029 0.000 1.081 139 I CB 1.602 39.577 38.000 -0.042 0.000 1.210 139 I HN 0.543 nan 8.210 nan 0.000 0.450 140 D N 4.529 124.904 120.400 -0.042 0.000 2.502 140 D HA 0.028 4.691 4.640 0.039 0.000 0.249 140 D C 1.434 177.589 176.300 -0.242 0.000 1.188 140 D CA 0.830 54.768 54.000 -0.103 0.000 0.890 140 D CB 1.325 42.104 40.800 -0.036 0.000 1.140 140 D HN 0.693 nan 8.370 nan 0.000 0.505 141 G N 3.888 112.310 108.800 -0.630 0.000 2.422 141 G HA2 -0.257 3.726 3.960 0.039 0.000 0.218 141 G HA3 -0.257 3.726 3.960 0.039 0.000 0.218 141 G C 1.381 175.868 174.900 -0.688 0.000 1.140 141 G CA 0.076 44.383 45.100 -1.323 0.000 0.775 141 G HN 0.513 nan 8.290 nan 0.000 0.545 142 N N -0.001 118.465 118.700 -0.391 0.000 2.396 142 N HA -0.033 4.731 4.740 0.039 0.000 0.180 142 N C 1.585 177.104 175.510 0.015 0.000 1.028 142 N CA 1.339 54.354 53.050 -0.059 0.000 0.893 142 N CB 0.202 38.683 38.487 -0.010 0.000 0.967 142 N HN 0.257 nan 8.380 nan 0.000 0.440 143 T N -0.462 114.090 114.554 -0.003 0.000 2.966 143 T HA 0.178 4.551 4.350 0.039 0.000 0.254 143 T C 0.766 175.504 174.700 0.063 0.000 0.961 143 T CA -0.022 62.100 62.100 0.037 0.000 0.915 143 T CB 0.769 69.647 68.868 0.017 0.000 1.186 143 T HN 0.163 nan 8.240 nan 0.000 0.505 144 E N 0.336 120.575 120.200 0.066 0.000 2.693 144 E HA 0.268 4.641 4.350 0.039 0.000 0.214 144 E C 0.570 177.274 176.600 0.173 0.000 0.990 144 E CA -0.306 56.149 56.400 0.091 0.000 1.047 144 E CB 0.178 29.911 29.700 0.055 0.000 1.039 144 E HN 0.130 nan 8.360 nan 0.000 0.475 145 F N 2.890 122.845 119.950 0.008 0.000 2.184 145 F HA -0.313 4.237 4.527 0.038 0.000 0.301 145 F C 2.294 178.140 175.800 0.076 0.000 1.076 145 F CA 2.211 60.247 58.000 0.059 0.000 1.295 145 F CB -0.548 38.541 39.000 0.148 0.000 1.026 145 F HN 0.228 nan 8.300 nan 0.000 0.494 146 E N 0.273 120.522 120.200 0.082 0.000 2.268 146 E HA -0.192 4.181 4.350 0.039 0.000 0.195 146 E C 2.035 178.638 176.600 0.006 0.000 0.995 146 E CA 1.277 57.655 56.400 -0.036 0.000 0.836 146 E CB -0.924 28.778 29.700 0.003 0.000 0.763 146 E HN 0.573 nan 8.360 nan 0.000 0.491 147 K N -0.243 120.193 120.400 0.061 0.000 2.281 147 K HA 0.044 4.388 4.320 0.039 0.000 0.203 147 K C 2.094 178.756 176.600 0.103 0.000 1.046 147 K CA 0.918 57.251 56.287 0.078 0.000 0.938 147 K CB -0.256 32.293 32.500 0.082 0.000 0.737 147 K HN 0.347 nan 8.250 nan 0.000 0.458 148 L N 0.286 121.566 121.223 0.095 0.000 2.349 148 L HA -0.194 4.169 4.340 0.039 0.000 0.220 148 L C 2.247 179.238 176.870 0.200 0.000 1.130 148 L CA 0.778 55.719 54.840 0.170 0.000 0.791 148 L CB -0.399 41.735 42.059 0.126 0.000 0.918 148 L HN 0.223 nan 8.230 nan 0.000 0.444 149 A N -1.167 121.711 122.820 0.097 0.000 2.132 149 A HA -0.063 4.280 4.320 0.039 0.000 0.213 149 A C 1.637 179.284 177.584 0.106 0.000 1.154 149 A CA 0.750 52.839 52.037 0.086 0.000 0.753 149 A CB -0.002 19.008 19.000 0.016 0.000 0.826 149 A HN 0.347 nan 8.150 nan 0.000 0.469 150 D N -2.177 118.287 120.400 0.107 0.000 2.423 150 D HA 0.060 4.723 4.640 0.039 0.000 0.212 150 D C 0.038 176.383 176.300 0.075 0.000 1.060 150 D CA -0.108 53.939 54.000 0.078 0.000 0.872 150 D CB -0.196 40.636 40.800 0.054 0.000 1.012 150 D HN 0.421 nan 8.370 nan 0.000 0.503 151 Y N 2.854 123.120 120.300 -0.056 0.000 2.810 151 Y HA -0.070 4.502 4.550 0.037 0.000 0.332 151 Y C 0.608 176.352 175.900 -0.260 0.000 1.243 151 Y CA -0.175 57.795 58.100 -0.217 0.000 1.537 151 Y CB 0.221 38.434 38.460 -0.411 0.000 1.265 151 Y HN -0.241 nan 8.280 nan 0.000 0.572 152 N N 6.043 124.297 118.700 -0.744 0.000 2.421 152 N HA -0.016 4.747 4.740 0.039 0.000 0.260 152 N C -0.339 174.853 175.510 -0.530 0.000 1.173 152 N CA 0.240 53.005 53.050 -0.476 0.000 0.960 152 N CB -0.484 37.781 38.487 -0.371 0.000 1.273 152 N HN 0.614 nan 8.380 nan 0.000 0.497 153 F N 1.340 121.267 119.950 -0.038 0.000 2.816 153 F HA 0.152 4.701 4.527 0.036 0.000 0.302 153 F C 1.639 177.464 175.800 0.042 0.000 1.178 153 F CA 0.034 58.087 58.000 0.088 0.000 1.421 153 F CB 0.082 39.182 39.000 0.166 0.000 1.114 153 F HN 0.463 nan 8.300 nan 0.000 0.573 154 N N 0.056 118.818 118.700 0.104 0.000 2.424 154 N HA -0.035 4.729 4.740 0.039 0.000 0.178 154 N C 1.071 176.601 175.510 0.034 0.000 1.060 154 N CA 0.836 53.931 53.050 0.074 0.000 0.901 154 N CB 0.133 38.642 38.487 0.037 0.000 0.979 154 N HN 0.463 nan 8.380 nan 0.000 0.451 155 E N -1.062 119.122 120.200 -0.026 0.000 2.603 155 E HA 0.167 4.541 4.350 0.039 0.000 0.218 155 E C -0.236 176.337 176.600 -0.045 0.000 0.878 155 E CA -0.042 56.335 56.400 -0.037 0.000 1.348 155 E CB 0.494 30.151 29.700 -0.071 0.000 1.318 155 E HN 0.030 nan 8.360 nan 0.000 0.673 156 C N 3.745 122.977 119.300 -0.113 0.000 3.112 156 C HA -0.096 4.388 4.460 0.039 0.000 0.265 156 C C -1.920 173.088 174.990 0.030 0.000 1.283 156 C CA -0.504 58.511 59.018 -0.006 0.000 2.378 156 C CB -2.265 25.613 27.740 0.229 0.000 1.500 156 C HN 0.358 nan 8.230 nan 0.000 0.483 157 P HA 0.257 nan 4.420 nan 0.000 0.268 157 P C 0.377 177.741 177.300 0.107 0.000 1.204 157 P CA 0.724 63.813 63.100 -0.019 0.000 0.768 157 P CB 0.759 32.404 31.700 -0.092 0.000 0.842 158 S N 2.127 117.873 115.700 0.077 0.000 2.614 158 S HA 0.281 4.774 4.470 0.039 0.000 0.265 158 S C 0.137 174.780 174.600 0.071 0.000 1.303 158 S CA -0.467 57.782 58.200 0.082 0.000 1.000 158 S CB 0.283 63.514 63.200 0.053 0.000 0.935 158 S HN 0.565 nan 8.310 nan 0.000 0.551 159 N N 1.040 119.775 118.700 0.059 0.000 2.827 159 N HA 0.385 5.149 4.740 0.039 0.000 0.240 159 N C -3.305 172.222 175.510 0.029 0.000 1.352 159 N CA -1.211 51.867 53.050 0.046 0.000 0.760 159 N CB 1.156 39.677 38.487 0.056 0.000 1.426 159 N HN 0.300 nan 8.380 nan 0.000 0.561 160 P HA -0.058 nan 4.420 nan 0.000 0.264 160 P C -0.310 177.001 177.300 0.019 0.000 1.179 160 P CA -0.103 63.005 63.100 0.013 0.000 0.763 160 P CB 0.613 32.321 31.700 0.013 0.000 0.806 161 V N 5.488 125.404 119.914 0.003 0.000 2.585 161 V HA 0.132 4.275 4.120 0.039 0.000 0.296 161 V C 0.927 177.066 176.094 0.074 0.000 1.035 161 V CA 0.727 63.042 62.300 0.025 0.000 1.084 161 V CB -0.286 31.500 31.823 -0.061 0.000 0.953 161 V HN 0.547 nan 8.190 nan 0.000 0.483 162 R N 2.327 122.914 120.500 0.145 0.000 2.710 162 R HA 0.592 4.955 4.340 0.039 0.000 0.270 162 R C 0.650 177.037 176.300 0.145 0.000 1.021 162 R CA -0.316 55.856 56.100 0.120 0.000 0.889 162 R CB 1.908 32.246 30.300 0.064 0.000 1.243 162 R HN 0.880 nan 8.270 nan 0.000 0.464 163 G N 0.316 109.160 108.800 0.074 0.000 2.157 163 G HA2 -0.288 3.696 3.960 0.039 0.000 0.248 163 G HA3 -0.288 3.696 3.960 0.039 0.000 0.248 163 G C -0.761 174.065 174.900 -0.123 0.000 0.979 163 G CA 0.104 45.184 45.100 -0.034 0.000 0.650 163 G HN 0.425 nan 8.290 nan 0.000 0.529 164 Y N 0.599 120.908 120.300 0.015 0.000 2.364 164 Y HA 0.568 5.142 4.550 0.041 0.000 0.340 164 Y C 1.143 177.063 175.900 0.034 0.000 0.975 164 Y CA -0.164 57.953 58.100 0.028 0.000 1.089 164 Y CB 1.846 40.319 38.460 0.020 0.000 1.192 164 Y HN 0.295 nan 8.280 nan 0.000 0.454 165 G N 3.391 112.312 108.800 0.202 0.000 2.544 165 G HA2 0.408 4.391 3.960 0.039 0.000 0.242 165 G HA3 0.408 4.391 3.960 0.039 0.000 0.242 165 G C -0.630 174.378 174.900 0.181 0.000 1.247 165 G CA -0.335 44.860 45.100 0.159 0.000 0.840 165 G HN 0.589 nan 8.290 nan 0.000 0.578 166 I N 1.360 122.008 120.570 0.129 0.000 2.465 166 I HA 0.400 4.594 4.170 0.039 0.000 0.291 166 I C -0.470 175.715 176.117 0.113 0.000 1.014 166 I CA -0.851 60.486 61.300 0.062 0.000 1.093 166 I CB 1.902 39.904 38.000 0.004 0.000 1.267 166 I HN 0.702 nan 8.210 nan 0.000 0.431 167 Y N 0.000 120.320 120.300 0.033 0.000 2.660 167 Y HA 0.000 4.575 4.550 0.041 0.000 0.201 167 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 167 Y CB 0.000 38.479 38.460 0.032 0.000 1.050 167 Y HN 0.000 nan 8.280 nan 0.000 0.758