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 2pa0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPMTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL D 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 0.000 176.373 176.300 0.122 0.000 1.140 1 M CA 0.000 55.357 55.300 0.095 0.000 0.988 1 M CB 0.000 32.662 32.600 0.104 0.000 1.302 2 E N 4.195 124.461 120.200 0.109 0.000 2.417 2 E HA 0.407 4.754 4.350 -0.006 0.000 0.261 2 E C -1.779 174.916 176.600 0.159 0.000 1.000 2 E CA 0.259 56.731 56.400 0.119 0.000 0.919 2 E CB 0.644 30.440 29.700 0.159 0.000 0.955 2 E HN 0.547 nan 8.360 nan 0.000 0.455 3 L N 4.825 126.111 121.223 0.104 0.000 2.455 3 L HA 0.423 4.760 4.340 -0.006 0.000 0.264 3 L C -1.367 175.530 176.870 0.044 0.000 0.968 3 L CA -0.953 53.965 54.840 0.130 0.000 0.827 3 L CB 1.486 43.582 42.059 0.061 0.000 1.317 3 L HN 0.608 nan 8.230 nan 0.000 0.407 4 W N 4.029 125.294 121.300 -0.058 0.000 2.417 4 W HA 0.630 5.289 4.660 -0.002 0.000 0.315 4 W C -0.980 175.431 176.519 -0.180 0.000 1.045 4 W CA -0.315 56.964 57.345 -0.110 0.000 1.221 4 W CB 1.372 30.752 29.460 -0.133 0.000 1.309 4 W HN 0.104 nan 8.180 nan 0.000 0.453 5 L N 4.187 125.398 121.223 -0.019 0.000 2.307 5 L HA 0.627 4.964 4.340 -0.006 0.000 0.284 5 L C -0.235 176.567 176.870 -0.114 0.000 1.023 5 L CA -0.806 53.980 54.840 -0.090 0.000 0.810 5 L CB 1.303 43.312 42.059 -0.084 0.000 1.231 5 L HN 0.059 nan 8.230 nan 0.000 0.423 6 V N 3.267 123.059 119.914 -0.202 0.000 2.448 6 V HA 0.490 4.606 4.120 -0.006 0.000 0.295 6 V C 0.034 176.088 176.094 -0.067 0.000 1.025 6 V CA -0.813 61.391 62.300 -0.160 0.000 0.859 6 V CB 1.734 33.350 31.823 -0.346 0.000 0.988 6 V HN 0.688 nan 8.190 nan 0.000 0.431 7 R N 3.312 123.783 120.500 -0.047 0.000 2.265 7 R HA 0.355 4.692 4.340 -0.006 0.000 0.314 7 R C 0.135 176.396 176.300 -0.066 0.000 1.053 7 R CA -0.593 55.445 56.100 -0.104 0.000 0.931 7 R CB 0.562 30.793 30.300 -0.115 0.000 1.024 7 R HN 0.998 nan 8.270 nan 0.000 0.457 8 H N 1.962 121.031 119.070 -0.003 0.000 2.836 8 H HA 0.234 4.786 4.556 -0.006 0.000 0.368 8 H C 0.512 175.860 175.328 0.033 0.000 1.164 8 H CA -0.050 56.005 56.048 0.012 0.000 1.425 8 H CB 0.274 29.994 29.762 -0.069 0.000 1.414 8 H HN 0.736 nan 8.280 nan 0.000 0.614 9 G N 0.677 109.644 108.800 0.279 0.000 2.664 9 G HA2 0.171 4.127 3.960 -0.006 0.000 0.242 9 G HA3 0.171 4.127 3.960 -0.006 0.000 0.242 9 G C -0.463 174.610 174.900 0.289 0.000 1.225 9 G CA -0.303 44.916 45.100 0.200 0.000 0.849 9 G HN 0.991 nan 8.290 nan 0.000 0.581 10 E N -1.170 119.132 120.200 0.170 0.000 2.408 10 E HA 0.432 4.778 4.350 -0.006 0.000 0.259 10 E C 0.365 177.044 176.600 0.132 0.000 1.110 10 E CA -0.203 56.296 56.400 0.166 0.000 0.929 10 E CB 0.634 30.398 29.700 0.106 0.000 0.971 10 E HN 0.506 nan 8.360 nan 0.000 0.438 11 T N -0.708 113.929 114.554 0.138 0.000 2.910 11 T HA 0.295 4.641 4.350 -0.006 0.000 0.287 11 T C 1.048 175.810 174.700 0.104 0.000 1.050 11 T CA -0.968 61.174 62.100 0.071 0.000 1.011 11 T CB 0.668 69.554 68.868 0.030 0.000 1.195 11 T HN 0.489 nan 8.240 nan 0.000 0.540 12 L N -0.860 120.409 121.223 0.076 0.000 2.042 12 L HA -0.031 4.306 4.340 -0.006 0.000 0.210 12 L C 2.352 179.401 176.870 0.299 0.000 1.076 12 L CA 1.407 56.336 54.840 0.149 0.000 0.749 12 L CB -0.431 41.706 42.059 0.129 0.000 0.893 12 L HN 0.681 nan 8.230 nan 0.000 0.432 13 W N 0.380 121.712 121.300 0.053 0.000 2.424 13 W HA -0.180 4.476 4.660 -0.005 0.000 0.264 13 W C 2.412 178.962 176.519 0.052 0.000 1.229 13 W CA 1.127 58.504 57.345 0.052 0.000 1.208 13 W CB -1.139 28.359 29.460 0.063 0.000 1.127 13 W HN 0.329 nan 8.180 nan 0.000 0.588 14 N N 1.147 120.011 118.700 0.272 0.000 2.135 14 N HA -0.182 4.554 4.740 -0.006 0.000 0.186 14 N C 2.007 177.579 175.510 0.104 0.000 1.027 14 N CA 2.221 55.370 53.050 0.165 0.000 0.849 14 N CB -0.345 38.228 38.487 0.144 0.000 1.002 14 N HN 0.241 nan 8.380 nan 0.000 0.425 15 R N 0.087 120.651 120.500 0.107 0.000 2.148 15 R HA 0.059 4.396 4.340 -0.006 0.000 0.223 15 R C 1.357 177.696 176.300 0.065 0.000 1.088 15 R CA 1.295 57.438 56.100 0.071 0.000 0.985 15 R CB -0.379 29.963 30.300 0.069 0.000 0.880 15 R HN 0.324 nan 8.270 nan 0.000 0.451 16 E N 0.560 120.816 120.200 0.092 0.000 2.371 16 E HA 0.043 4.390 4.350 -0.006 0.000 0.194 16 E C 0.414 177.019 176.600 0.008 0.000 1.012 16 E CA 0.407 56.839 56.400 0.053 0.000 0.860 16 E CB 0.245 29.988 29.700 0.073 0.000 0.811 16 E HN 0.651 nan 8.360 nan 0.000 0.502 17 G N 2.196 111.009 108.800 0.022 0.000 2.289 17 G HA2 -0.307 3.650 3.960 -0.006 0.000 0.280 17 G HA3 -0.307 3.650 3.960 -0.006 0.000 0.280 17 G C -0.273 174.607 174.900 -0.033 0.000 1.089 17 G CA 0.139 45.243 45.100 0.006 0.000 0.939 17 G HN 0.095 nan 8.290 nan 0.000 0.499 18 R N -0.857 119.579 120.500 -0.108 0.000 2.589 18 R HA 0.582 4.918 4.340 -0.006 0.000 0.293 18 R C 0.736 176.926 176.300 -0.183 0.000 0.963 18 R CA -1.033 54.877 56.100 -0.315 0.000 0.905 18 R CB 1.363 31.130 30.300 -0.888 0.000 1.144 18 R HN 0.221 nan 8.270 nan 0.000 0.459 19 L N 3.582 124.630 121.223 -0.291 0.000 2.513 19 L HA 0.084 4.421 4.340 -0.006 0.000 0.272 19 L C -0.379 176.507 176.870 0.027 0.000 1.187 19 L CA -0.063 54.542 54.840 -0.391 0.000 0.895 19 L CB 0.193 41.659 42.059 -0.988 0.000 1.147 19 L HN 0.302 nan 8.230 nan 0.000 0.483 20 L N 3.973 125.409 121.223 0.355 0.000 2.345 20 L HA 0.585 4.921 4.340 -0.006 0.000 0.274 20 L C 0.231 177.500 176.870 0.665 0.000 0.999 20 L CA 0.267 55.484 54.840 0.628 0.000 0.849 20 L CB 1.200 43.599 42.059 0.567 0.000 1.220 20 L HN 0.555 nan 8.230 nan 0.000 0.422 21 G N 2.983 112.179 108.800 0.660 0.000 2.727 21 G HA2 0.043 4.000 3.960 -0.006 0.000 0.212 21 G HA3 0.043 4.000 3.960 -0.006 0.000 0.212 21 G C -0.123 175.015 174.900 0.397 0.000 2.076 21 G CA 0.045 45.389 45.100 0.407 0.000 0.744 21 G HN 0.588 nan 8.290 nan 0.000 0.775 22 W N 2.180 123.501 121.300 0.034 0.000 3.256 22 W HA 0.367 5.024 4.660 -0.005 0.000 0.269 22 W C 0.574 177.074 176.519 -0.033 0.000 1.310 22 W CA -0.755 56.540 57.345 -0.084 0.000 1.673 22 W CB -0.995 28.306 29.460 -0.264 0.000 1.115 22 W HN -0.046 nan 8.180 nan 0.000 0.686 23 T N 1.437 116.145 114.554 0.256 0.000 2.817 23 T HA -0.068 4.279 4.350 -0.006 0.000 0.295 23 T C -0.085 174.616 174.700 0.002 0.000 0.958 23 T CA 0.224 62.396 62.100 0.121 0.000 1.157 23 T CB 0.623 69.569 68.868 0.131 0.000 0.898 23 T HN -0.174 nan 8.240 nan 0.000 0.536 24 D N 4.378 124.753 120.400 -0.041 0.000 2.558 24 D HA 0.216 4.853 4.640 -0.006 0.000 0.221 24 D C -0.169 176.048 176.300 -0.139 0.000 1.143 24 D CA -0.127 53.827 54.000 -0.078 0.000 1.010 24 D CB -0.319 40.442 40.800 -0.066 0.000 1.068 24 D HN 0.411 nan 8.370 nan 0.000 0.511 25 L N 3.219 124.322 121.223 -0.199 0.000 2.357 25 L HA 0.510 4.847 4.340 -0.006 0.000 0.273 25 L C -1.761 174.994 176.870 -0.191 0.000 1.080 25 L CA -1.736 52.948 54.840 -0.261 0.000 0.803 25 L CB 1.562 43.356 42.059 -0.441 0.000 1.174 25 L HN 0.201 nan 8.230 nan 0.000 0.443 26 P HA 0.266 nan 4.420 nan 0.000 0.280 26 P C -0.885 176.348 177.300 -0.113 0.000 1.272 26 P CA -0.676 62.349 63.100 -0.125 0.000 0.819 26 P CB 1.206 32.849 31.700 -0.096 0.000 1.122 27 M N 0.287 119.835 119.600 -0.087 0.000 2.197 27 M HA 0.221 4.697 4.480 -0.006 0.000 0.305 27 M C 1.262 177.548 176.300 -0.024 0.000 1.162 27 M CA -0.054 55.218 55.300 -0.046 0.000 1.099 27 M CB 0.683 33.268 32.600 -0.025 0.000 1.430 27 M HN 0.425 nan 8.290 nan 0.000 0.481 28 T N -1.465 113.091 114.554 0.004 0.000 2.810 28 T HA 0.482 4.828 4.350 -0.006 0.000 0.277 28 T C 1.029 175.735 174.700 0.010 0.000 0.973 28 T CA -0.367 61.739 62.100 0.009 0.000 0.949 28 T CB 0.934 69.819 68.868 0.027 0.000 1.075 28 T HN 0.670 nan 8.240 nan 0.000 0.537 29 A N 0.043 122.869 122.820 0.010 0.000 1.902 29 A HA -0.064 4.253 4.320 -0.006 0.000 0.217 29 A C 2.248 179.842 177.584 0.017 0.000 1.181 29 A CA 2.019 54.061 52.037 0.010 0.000 0.623 29 A CB -1.266 17.739 19.000 0.009 0.000 0.818 29 A HN 0.971 nan 8.150 nan 0.000 0.443 30 E N 0.123 120.337 120.200 0.023 0.000 2.153 30 E HA -0.052 4.295 4.350 -0.006 0.000 0.194 30 E C 1.924 178.546 176.600 0.037 0.000 0.988 30 E CA 1.488 57.905 56.400 0.029 0.000 0.811 30 E CB -0.761 28.958 29.700 0.032 0.000 0.746 30 E HN 0.416 nan 8.360 nan 0.000 0.466 31 G N 0.326 109.151 108.800 0.042 0.000 2.418 31 G HA2 -0.277 3.680 3.960 -0.006 0.000 0.217 31 G HA3 -0.277 3.680 3.960 -0.006 0.000 0.217 31 G C 1.388 176.316 174.900 0.046 0.000 1.158 31 G CA 0.806 45.940 45.100 0.056 0.000 0.771 31 G HN 0.364 nan 8.290 nan 0.000 0.545 32 E N 0.550 120.766 120.200 0.026 0.000 2.110 32 E HA -0.016 4.330 4.350 -0.006 0.000 0.193 32 E C 2.886 179.500 176.600 0.023 0.000 0.988 32 E CA 0.708 57.118 56.400 0.016 0.000 0.804 32 E CB -0.153 29.548 29.700 0.003 0.000 0.745 32 E HN 0.422 nan 8.360 nan 0.000 0.458 33 A N 1.267 124.103 122.820 0.025 0.000 1.930 33 A HA -0.232 4.084 4.320 -0.006 0.000 0.217 33 A C 2.051 179.658 177.584 0.037 0.000 1.175 33 A CA 1.238 53.291 52.037 0.026 0.000 0.627 33 A CB -0.353 18.661 19.000 0.024 0.000 0.815 33 A HN 0.162 nan 8.150 nan 0.000 0.443 34 Q N -0.554 119.273 119.800 0.046 0.000 2.084 34 Q HA -0.107 4.229 4.340 -0.006 0.000 0.202 34 Q C 2.414 178.457 176.000 0.072 0.000 0.978 34 Q CA 1.380 57.217 55.803 0.057 0.000 0.844 34 Q CB -0.389 28.386 28.738 0.062 0.000 0.898 34 Q HN 0.684 nan 8.270 nan 0.000 0.426 35 A N 1.341 124.204 122.820 0.072 0.000 1.902 35 A HA -0.182 4.135 4.320 -0.006 0.000 0.217 35 A C 2.008 179.639 177.584 0.079 0.000 1.181 35 A CA 1.178 53.267 52.037 0.086 0.000 0.623 35 A CB -0.357 18.677 19.000 0.057 0.000 0.818 35 A HN 0.199 nan 8.150 nan 0.000 0.443 36 R N -0.681 119.849 120.500 0.050 0.000 2.096 36 R HA -0.068 4.268 4.340 -0.006 0.000 0.235 36 R C 2.295 178.625 176.300 0.050 0.000 1.127 36 R CA 1.286 57.410 56.100 0.040 0.000 0.968 36 R CB -0.322 29.991 30.300 0.022 0.000 0.861 36 R HN 0.467 nan 8.270 nan 0.000 0.440 37 R N 0.670 121.203 120.500 0.054 0.000 2.200 37 R HA -0.087 4.250 4.340 -0.006 0.000 0.234 37 R C 2.138 178.482 176.300 0.073 0.000 1.127 37 R CA 0.923 57.055 56.100 0.055 0.000 0.989 37 R CB -0.269 30.062 30.300 0.051 0.000 0.869 37 R HN 0.258 nan 8.270 nan 0.000 0.459 38 L N 0.681 121.965 121.223 0.103 0.000 2.291 38 L HA -0.043 4.294 4.340 -0.006 0.000 0.214 38 L C 1.153 178.109 176.870 0.144 0.000 1.120 38 L CA 0.554 55.478 54.840 0.140 0.000 0.799 38 L CB -0.232 41.949 42.059 0.203 0.000 0.925 38 L HN 0.044 nan 8.230 nan 0.000 0.446 39 K N 0.518 120.983 120.400 0.109 0.000 2.451 39 K HA 0.126 4.442 4.320 -0.006 0.000 0.280 39 K C 1.079 177.700 176.600 0.034 0.000 1.020 39 K CA 0.859 57.187 56.287 0.069 0.000 1.008 39 K CB 0.341 32.853 32.500 0.021 0.000 0.917 39 K HN 0.213 nan 8.250 nan 0.000 0.478 40 G N 2.423 111.228 108.800 0.009 0.000 2.199 40 G HA2 -0.339 3.618 3.960 -0.006 0.000 0.254 40 G HA3 -0.339 3.618 3.960 -0.006 0.000 0.254 40 G C 0.629 175.531 174.900 0.004 0.000 0.982 40 G CA 0.454 45.548 45.100 -0.010 0.000 0.632 40 G HN 0.752 nan 8.290 nan 0.000 0.529 41 A N -0.565 122.275 122.820 0.033 0.000 2.140 41 A HA 0.739 5.055 4.320 -0.006 0.000 0.209 41 A C 1.127 178.697 177.584 -0.024 0.000 1.181 41 A CA 0.612 52.668 52.037 0.033 0.000 0.824 41 A CB 0.202 19.246 19.000 0.074 0.000 0.879 41 A HN 0.574 nan 8.150 nan 0.000 0.480 42 L N 1.628 122.842 121.223 -0.016 0.000 2.379 42 L HA 0.349 4.685 4.340 -0.006 0.000 0.269 42 L C -1.987 174.734 176.870 -0.248 0.000 1.084 42 L CA -2.113 52.616 54.840 -0.186 0.000 0.802 42 L CB 0.751 42.835 42.059 0.041 0.000 1.175 42 L HN 0.151 nan 8.230 nan 0.000 0.448 43 P HA 0.082 nan 4.420 nan 0.000 0.274 43 P C -0.798 176.442 177.300 -0.100 0.000 1.237 43 P CA -0.486 62.377 63.100 -0.394 0.000 0.793 43 P CB 0.874 32.184 31.700 -0.650 0.000 0.977 44 S N 1.411 117.078 115.700 -0.055 0.000 3.530 44 S HA 0.291 4.758 4.470 -0.006 0.000 0.279 44 S C 0.330 174.958 174.600 0.045 0.000 1.280 44 S CA -0.260 57.949 58.200 0.016 0.000 0.946 44 S CB -1.077 62.096 63.200 -0.044 0.000 1.501 44 S HN 0.262 nan 8.310 nan 0.000 0.498 45 L N 2.281 123.575 121.223 0.118 0.000 2.309 45 L HA 0.578 4.914 4.340 -0.006 0.000 0.261 45 L C -2.400 174.523 176.870 0.088 0.000 1.021 45 L CA -2.943 51.937 54.840 0.067 0.000 0.823 45 L CB 1.167 43.235 42.059 0.015 0.000 1.366 45 L HN 0.168 nan 8.230 nan 0.000 0.423 46 P HA 0.121 nan 4.420 nan 0.000 0.266 46 P C -1.224 175.943 177.300 -0.222 0.000 1.193 46 P CA -0.015 63.029 63.100 -0.094 0.000 0.770 46 P CB 0.593 32.245 31.700 -0.081 0.000 0.836 47 A N 2.570 125.188 122.820 -0.336 0.000 2.350 47 A HA 0.779 5.096 4.320 -0.006 0.000 0.324 47 A C -1.212 176.056 177.584 -0.527 0.000 1.118 47 A CA -0.368 51.496 52.037 -0.288 0.000 0.783 47 A CB 0.573 19.589 19.000 0.027 0.000 1.236 47 A HN 0.358 nan 8.150 nan 0.000 0.457 48 F N 0.493 120.574 119.950 0.218 0.000 2.576 48 F HA 0.780 5.305 4.527 -0.004 0.000 0.313 48 F C 0.519 176.468 175.800 0.249 0.000 1.078 48 F CA -0.367 57.802 58.000 0.281 0.000 0.921 48 F CB 2.609 41.822 39.000 0.355 0.000 1.232 48 F HN 0.570 nan 8.300 nan 0.000 0.459 49 S N 0.553 116.488 115.700 0.393 0.000 2.579 49 S HA 0.540 5.006 4.470 -0.006 0.000 0.272 49 S C -0.828 173.865 174.600 0.155 0.000 1.141 49 S CA -0.619 57.733 58.200 0.253 0.000 0.843 49 S CB 1.604 64.915 63.200 0.186 0.000 1.122 49 S HN 0.785 nan 8.310 nan 0.000 0.468 50 S N 1.008 116.775 115.700 0.112 0.000 2.573 50 S HA 0.103 4.570 4.470 -0.006 0.000 0.277 50 S C 0.986 175.616 174.600 0.049 0.000 1.346 50 S CA 0.494 58.751 58.200 0.094 0.000 1.034 50 S CB 0.205 63.562 63.200 0.261 0.000 0.879 50 S HN 0.787 nan 8.310 nan 0.000 0.528 51 D N 3.035 123.427 120.400 -0.013 0.000 2.355 51 D HA -0.006 4.631 4.640 -0.006 0.000 0.218 51 D C 0.614 176.880 176.300 -0.057 0.000 1.004 51 D CA 0.127 54.096 54.000 -0.051 0.000 0.880 51 D CB -0.402 40.340 40.800 -0.098 0.000 0.911 51 D HN 0.452 nan 8.370 nan 0.000 0.528 52 L N 0.905 122.113 121.223 -0.026 0.000 2.456 52 L HA -0.007 4.330 4.340 -0.006 0.000 0.272 52 L C 1.803 178.651 176.870 -0.037 0.000 1.189 52 L CA -0.720 54.105 54.840 -0.025 0.000 0.846 52 L CB 0.818 42.911 42.059 0.056 0.000 1.111 52 L HN -0.077 nan 8.230 nan 0.000 0.475 53 L N 4.007 125.190 121.223 -0.067 0.000 2.010 53 L HA -0.274 4.063 4.340 -0.006 0.000 0.219 53 L C 2.873 179.676 176.870 -0.112 0.000 1.077 53 L CA 2.104 56.893 54.840 -0.086 0.000 0.773 53 L CB -0.561 41.444 42.059 -0.090 0.000 0.892 53 L HN 0.761 nan 8.230 nan 0.000 0.436 54 R N -0.633 119.769 120.500 -0.162 0.000 2.159 54 R HA -0.113 4.223 4.340 -0.006 0.000 0.237 54 R C 1.959 178.130 176.300 -0.215 0.000 1.131 54 R CA 1.386 57.332 56.100 -0.257 0.000 0.982 54 R CB -1.009 28.980 30.300 -0.518 0.000 0.868 54 R HN 0.456 nan 8.270 nan 0.000 0.453 55 A N 2.859 125.581 122.820 -0.163 0.000 1.855 55 A HA -0.125 4.191 4.320 -0.006 0.000 0.213 55 A C 2.301 179.840 177.584 -0.076 0.000 1.195 55 A CA 1.059 53.049 52.037 -0.079 0.000 0.610 55 A CB -0.377 18.575 19.000 -0.080 0.000 0.837 55 A HN 0.512 nan 8.150 nan 0.000 0.444 56 R N -0.420 120.029 120.500 -0.085 0.000 2.148 56 R HA -0.001 4.335 4.340 -0.006 0.000 0.223 56 R C 2.116 178.320 176.300 -0.160 0.000 1.088 56 R CA 1.318 57.344 56.100 -0.124 0.000 0.985 56 R CB -0.403 29.849 30.300 -0.079 0.000 0.880 56 R HN 0.452 nan 8.270 nan 0.000 0.451 57 R N 0.981 121.407 120.500 -0.124 0.000 2.115 57 R HA -0.031 4.305 4.340 -0.006 0.000 0.230 57 R C 1.486 177.711 176.300 -0.125 0.000 1.111 57 R CA 1.805 57.838 56.100 -0.112 0.000 0.976 57 R CB -0.189 30.059 30.300 -0.087 0.000 0.870 57 R HN 0.189 nan 8.270 nan 0.000 0.445 58 T N 0.405 114.886 114.554 -0.121 0.000 2.788 58 T HA -0.078 4.268 4.350 -0.006 0.000 0.268 58 T C 1.739 176.240 174.700 -0.331 0.000 1.044 58 T CA 1.243 63.285 62.100 -0.097 0.000 1.139 58 T CB -0.223 68.674 68.868 0.048 0.000 0.867 58 T HN 0.458 nan 8.240 nan 0.000 0.454 59 A N 1.459 123.871 122.820 -0.679 0.000 1.877 59 A HA -0.158 4.159 4.320 -0.006 0.000 0.216 59 A C 2.215 179.513 177.584 -0.477 0.000 1.186 59 A CA 1.987 53.248 52.037 -1.294 0.000 0.620 59 A CB -0.670 17.704 19.000 -1.044 0.000 0.822 59 A HN 0.629 nan 8.150 nan 0.000 0.443 60 E N -0.047 119.991 120.200 -0.269 0.000 2.038 60 E HA -0.197 4.150 4.350 -0.006 0.000 0.195 60 E C 1.927 178.472 176.600 -0.091 0.000 1.000 60 E CA 1.410 57.729 56.400 -0.135 0.000 0.803 60 E CB -0.284 29.352 29.700 -0.107 0.000 0.750 60 E HN 0.593 nan 8.360 nan 0.000 0.448 61 L N 0.362 121.536 121.223 -0.082 0.000 2.191 61 L HA -0.125 4.212 4.340 -0.006 0.000 0.212 61 L C 2.470 179.341 176.870 0.001 0.000 1.103 61 L CA 0.837 55.655 54.840 -0.037 0.000 0.769 61 L CB -0.312 41.733 42.059 -0.023 0.000 0.908 61 L HN 0.236 nan 8.230 nan 0.000 0.438 62 A N -0.480 122.358 122.820 0.029 0.000 2.206 62 A HA 0.259 4.576 4.320 -0.006 0.000 0.211 62 A C 1.667 179.330 177.584 0.131 0.000 1.158 62 A CA 0.798 52.940 52.037 0.175 0.000 0.761 62 A CB -0.334 18.897 19.000 0.384 0.000 0.801 62 A HN 0.512 nan 8.150 nan 0.000 0.473 63 G N -2.311 106.485 108.800 -0.006 0.000 2.140 63 G HA2 -0.193 3.763 3.960 -0.006 0.000 0.211 63 G HA3 -0.193 3.763 3.960 -0.006 0.000 0.211 63 G C -0.171 174.502 174.900 -0.377 0.000 1.013 63 G CA 0.058 45.046 45.100 -0.186 0.000 0.705 63 G HN 0.304 nan 8.290 nan 0.000 0.508 64 F N -0.175 119.710 119.950 -0.108 0.000 2.575 64 F HA 0.795 5.320 4.527 -0.003 0.000 0.330 64 F C 0.776 176.501 175.800 -0.126 0.000 1.056 64 F CA -0.660 57.284 58.000 -0.092 0.000 0.964 64 F CB 2.408 41.381 39.000 -0.046 0.000 1.258 64 F HN 0.027 nan 8.300 nan 0.000 0.484 65 S N 2.921 118.687 115.700 0.111 0.000 2.158 65 S HA 0.419 4.886 4.470 -0.006 0.000 0.160 65 S C -2.707 171.912 174.600 0.031 0.000 1.693 65 S CA -1.241 56.975 58.200 0.026 0.000 1.251 65 S CB -0.369 62.827 63.200 -0.006 0.000 1.153 65 S HN 0.337 nan 8.310 nan 0.000 0.439 66 P HA 0.325 nan 4.420 nan 0.000 0.277 66 P C -0.563 176.758 177.300 0.035 0.000 1.240 66 P CA -0.646 62.468 63.100 0.023 0.000 0.798 66 P CB 0.651 32.396 31.700 0.074 0.000 0.979 67 R N 1.935 122.475 120.500 0.066 0.000 2.490 67 R HA 0.349 4.685 4.340 -0.006 0.000 0.280 67 R C -0.250 176.183 176.300 0.221 0.000 1.077 67 R CA -0.488 55.702 56.100 0.150 0.000 1.065 67 R CB 0.098 30.577 30.300 0.297 0.000 1.003 67 R HN 0.464 nan 8.270 nan 0.000 0.470 68 L N 4.609 125.839 121.223 0.011 0.000 2.334 68 L HA 0.359 4.696 4.340 -0.006 0.000 0.277 68 L C -0.989 175.771 176.870 -0.184 0.000 1.075 68 L CA -0.554 54.283 54.840 -0.005 0.000 0.804 68 L CB 0.883 42.907 42.059 -0.057 0.000 1.174 68 L HN 0.638 nan 8.230 nan 0.000 0.438 69 Y N 2.168 122.490 120.300 0.037 0.000 2.332 69 Y HA 0.255 4.802 4.550 -0.006 0.000 0.325 69 Y C -1.904 173.919 175.900 -0.129 0.000 1.054 69 Y CA -1.408 56.677 58.100 -0.024 0.000 1.119 69 Y CB 1.808 40.256 38.460 -0.020 0.000 1.168 69 Y HN 0.390 nan 8.280 nan 0.000 0.439 70 P HA -0.137 nan 4.420 nan 0.000 0.219 70 P C 0.692 177.926 177.300 -0.110 0.000 1.146 70 P CA 1.401 64.426 63.100 -0.125 0.000 0.808 70 P CB 0.444 32.048 31.700 -0.160 0.000 0.779 71 E N -0.779 119.386 120.200 -0.059 0.000 2.333 71 E HA -0.101 4.246 4.350 -0.006 0.000 0.198 71 E C 1.387 177.841 176.600 -0.243 0.000 1.007 71 E CA 0.726 57.063 56.400 -0.106 0.000 0.845 71 E CB -0.750 28.918 29.700 -0.054 0.000 0.766 71 E HN 0.295 nan 8.360 nan 0.000 0.507 72 L N 0.410 121.447 121.223 -0.309 0.000 2.611 72 L HA 0.142 4.479 4.340 -0.006 0.000 0.229 72 L C 0.671 177.582 176.870 0.068 0.000 1.137 72 L CA -0.199 54.501 54.840 -0.233 0.000 0.901 72 L CB 0.098 41.981 42.059 -0.294 0.000 1.098 72 L HN -0.037 nan 8.230 nan 0.000 0.456 73 R N 0.546 121.072 120.500 0.043 0.000 2.707 73 R HA 0.073 4.409 4.340 -0.006 0.000 0.270 73 R C 0.430 176.802 176.300 0.120 0.000 1.083 73 R CA -0.352 55.755 56.100 0.011 0.000 1.182 73 R CB 0.603 30.752 30.300 -0.252 0.000 1.084 73 R HN -0.065 nan 8.270 nan 0.000 0.528 74 E N 1.361 121.382 120.200 -0.298 0.000 2.410 74 E HA 0.018 4.364 4.350 -0.006 0.000 0.255 74 E C -0.357 176.173 176.600 -0.116 0.000 1.194 74 E CA -0.150 56.158 56.400 -0.153 0.000 0.955 74 E CB 0.453 29.966 29.700 -0.311 0.000 0.988 74 E HN 0.421 nan 8.360 nan 0.000 0.461 75 I N 2.047 122.127 120.570 -0.816 0.000 2.754 75 I HA -0.013 4.154 4.170 -0.006 0.000 0.285 75 I C -0.139 175.468 176.117 -0.850 0.000 1.166 75 I CA -0.211 60.423 61.300 -1.110 0.000 1.417 75 I CB 0.390 37.404 38.000 -1.642 0.000 1.382 75 I HN 0.574 nan 8.210 nan 0.000 0.588 76 H N 7.561 126.028 119.070 -1.004 0.000 2.934 76 H HA 0.153 4.706 4.556 -0.005 0.000 0.273 76 H C -0.100 174.802 175.328 -0.711 0.000 1.121 76 H CA -0.380 54.914 56.048 -1.256 0.000 1.451 76 H CB 0.248 28.907 29.762 -1.840 0.000 1.469 76 H HN 0.476 nan 8.280 nan 0.000 0.476 77 F N 3.568 123.393 119.950 -0.207 0.000 2.771 77 F HA 0.090 4.614 4.527 -0.006 0.000 0.299 77 F C 2.096 177.664 175.800 -0.387 0.000 1.177 77 F CA 0.824 58.713 58.000 -0.185 0.000 1.450 77 F CB -0.521 38.468 39.000 -0.019 0.000 1.114 77 F HN 0.887 nan 8.300 nan 0.000 0.587 78 G N 1.101 109.505 108.800 -0.661 0.000 2.611 78 G HA2 -0.388 3.569 3.960 -0.006 0.000 0.301 78 G HA3 -0.388 3.569 3.960 -0.006 0.000 0.301 78 G C 1.412 176.202 174.900 -0.183 0.000 1.233 78 G CA 0.602 45.343 45.100 -0.598 0.000 0.993 78 G HN 0.559 nan 8.290 nan 0.000 0.553 79 A N -0.529 122.188 122.820 -0.170 0.000 2.178 79 A HA 0.332 4.648 4.320 -0.006 0.000 0.218 79 A C 2.385 179.905 177.584 -0.105 0.000 1.157 79 A CA 1.879 53.856 52.037 -0.100 0.000 0.689 79 A CB -0.335 18.602 19.000 -0.105 0.000 0.787 79 A HN 0.836 nan 8.150 nan 0.000 0.465 80 L N -0.104 121.040 121.223 -0.132 0.000 2.599 80 L HA 0.051 4.388 4.340 -0.006 0.000 0.230 80 L C 0.164 176.975 176.870 -0.097 0.000 1.141 80 L CA -0.210 54.536 54.840 -0.157 0.000 0.877 80 L CB -0.345 41.592 42.059 -0.203 0.000 1.009 80 L HN 0.260 nan 8.230 nan 0.000 0.447 81 E N 1.115 121.345 120.200 0.050 0.000 2.465 81 E HA 0.041 4.388 4.350 -0.006 0.000 0.260 81 E C 1.202 177.808 176.600 0.010 0.000 0.980 81 E CA 0.994 57.492 56.400 0.165 0.000 0.927 81 E CB 0.779 30.656 29.700 0.294 0.000 0.934 81 E HN 0.355 nan 8.360 nan 0.000 0.459 82 G N 2.375 111.071 108.800 -0.173 0.000 2.212 82 G HA2 -0.353 3.603 3.960 -0.006 0.000 0.266 82 G HA3 -0.353 3.603 3.960 -0.006 0.000 0.266 82 G C 0.550 175.066 174.900 -0.639 0.000 0.978 82 G CA 0.355 44.938 45.100 -0.862 0.000 0.632 82 G HN 0.822 nan 8.290 nan 0.000 0.537 83 A N 0.358 122.949 122.820 -0.383 0.000 2.477 83 A HA 0.608 4.925 4.320 -0.006 0.000 0.246 83 A C 0.773 178.177 177.584 -0.301 0.000 1.078 83 A CA 0.034 51.891 52.037 -0.301 0.000 0.770 83 A CB 0.272 19.122 19.000 -0.250 0.000 1.011 83 A HN 0.899 nan 8.150 nan 0.000 0.494 84 L N 3.269 124.354 121.223 -0.231 0.000 2.410 84 L HA -0.033 4.303 4.340 -0.006 0.000 0.273 84 L C 1.472 178.293 176.870 -0.081 0.000 1.152 84 L CA -0.233 54.517 54.840 -0.149 0.000 0.855 84 L CB 0.670 42.663 42.059 -0.110 0.000 1.129 84 L HN 1.059 nan 8.230 nan 0.000 0.463 85 W N 4.057 125.256 121.300 -0.168 0.000 2.335 85 W HA -0.242 4.414 4.660 -0.005 0.000 0.311 85 W C 1.825 178.296 176.519 -0.081 0.000 1.213 85 W CA 2.140 59.408 57.345 -0.129 0.000 1.274 85 W CB 0.051 29.446 29.460 -0.109 0.000 1.148 85 W HN 0.885 nan 8.180 nan 0.000 0.498 86 E N -0.040 120.212 120.200 0.087 0.000 2.114 86 E HA -0.310 4.037 4.350 -0.006 0.000 0.199 86 E C 1.875 178.406 176.600 -0.115 0.000 1.008 86 E CA 2.889 59.298 56.400 0.015 0.000 0.810 86 E CB -0.481 29.254 29.700 0.058 0.000 0.739 86 E HN 0.266 nan 8.360 nan 0.000 0.456 87 T N -1.425 113.053 114.554 -0.126 0.000 3.107 87 T HA 0.181 4.528 4.350 -0.006 0.000 0.249 87 T C 1.004 175.614 174.700 -0.150 0.000 1.096 87 T CA -0.324 61.704 62.100 -0.120 0.000 1.012 87 T CB -0.196 68.618 68.868 -0.090 0.000 0.977 87 T HN 0.016 nan 8.240 nan 0.000 0.527 88 L N 2.657 123.731 121.223 -0.248 0.000 2.490 88 L HA 0.167 4.504 4.340 -0.006 0.000 0.274 88 L C 0.313 177.103 176.870 -0.133 0.000 1.201 88 L CA -0.334 54.380 54.840 -0.209 0.000 0.869 88 L CB 0.184 42.001 42.059 -0.403 0.000 1.123 88 L HN 0.227 nan 8.230 nan 0.000 0.484 89 D N 4.320 124.730 120.400 0.017 0.000 2.449 89 D HA -0.003 4.634 4.640 -0.006 0.000 0.236 89 D C -1.301 174.933 176.300 -0.109 0.000 1.149 89 D CA -1.161 52.812 54.000 -0.046 0.000 0.878 89 D CB 0.773 41.536 40.800 -0.061 0.000 1.198 89 D HN 0.292 nan 8.370 nan 0.000 0.446 90 P HA -0.231 nan 4.420 nan 0.000 0.217 90 P C 1.329 178.560 177.300 -0.115 0.000 1.158 90 P CA 1.933 64.967 63.100 -0.110 0.000 0.887 90 P CB 0.097 31.747 31.700 -0.083 0.000 0.792 91 R N -1.702 118.691 120.500 -0.178 0.000 2.091 91 R HA -0.204 4.132 4.340 -0.006 0.000 0.238 91 R C 1.966 178.197 176.300 -0.116 0.000 1.136 91 R CA 1.767 57.749 56.100 -0.195 0.000 0.959 91 R CB -1.786 28.311 30.300 -0.339 0.000 0.856 91 R HN 0.194 nan 8.270 nan 0.000 0.437 92 Y N 1.359 121.661 120.300 0.004 0.000 2.220 92 Y HA 0.035 4.581 4.550 -0.005 0.000 0.291 92 Y C 2.397 178.222 175.900 -0.125 0.000 1.129 92 Y CA 0.646 58.777 58.100 0.053 0.000 1.161 92 Y CB -0.280 38.210 38.460 0.050 0.000 0.997 92 Y HN -0.012 nan 8.280 nan 0.000 0.522 93 K N 0.387 120.710 120.400 -0.129 0.000 2.009 93 K HA -0.274 4.043 4.320 -0.006 0.000 0.210 93 K C 2.126 178.723 176.600 -0.004 0.000 1.049 93 K CA 1.919 58.002 56.287 -0.339 0.000 0.929 93 K CB -0.317 31.960 32.500 -0.371 0.000 0.714 93 K HN 0.432 nan 8.250 nan 0.000 0.440 94 E N 0.672 120.886 120.200 0.023 0.000 2.085 94 E HA -0.203 4.144 4.350 -0.006 0.000 0.194 94 E C 1.891 178.559 176.600 0.114 0.000 0.994 94 E CA 1.176 57.624 56.400 0.080 0.000 0.801 94 E CB -0.082 29.646 29.700 0.047 0.000 0.743 94 E HN 0.291 nan 8.360 nan 0.000 0.453 95 A N 1.119 124.008 122.820 0.116 0.000 1.908 95 A HA -0.154 4.163 4.320 -0.006 0.000 0.218 95 A C 2.234 179.870 177.584 0.086 0.000 1.181 95 A CA 1.404 53.528 52.037 0.145 0.000 0.627 95 A CB -0.613 18.563 19.000 0.294 0.000 0.818 95 A HN 0.358 nan 8.150 nan 0.000 0.445 96 L N -0.960 120.293 121.223 0.049 0.000 2.179 96 L HA -0.055 4.282 4.340 -0.006 0.000 0.208 96 L C 2.484 179.525 176.870 0.284 0.000 1.096 96 L CA 0.527 55.426 54.840 0.098 0.000 0.779 96 L CB -0.401 41.744 42.059 0.144 0.000 0.922 96 L HN 0.357 nan 8.230 nan 0.000 0.443 97 L N -0.444 120.960 121.223 0.302 0.000 2.056 97 L HA -0.157 4.180 4.340 -0.006 0.000 0.207 97 L C 2.467 179.456 176.870 0.200 0.000 1.078 97 L CA 1.336 56.324 54.840 0.247 0.000 0.749 97 L CB -0.323 41.882 42.059 0.244 0.000 0.901 97 L HN 0.195 nan 8.230 nan 0.000 0.433 98 R N -1.083 119.535 120.500 0.197 0.000 2.297 98 R HA 0.006 4.343 4.340 -0.006 0.000 0.197 98 R C -0.017 176.457 176.300 0.290 0.000 0.943 98 R CA -0.203 56.011 56.100 0.190 0.000 1.038 98 R CB 0.088 30.475 30.300 0.144 0.000 0.957 98 R HN 0.028 nan 8.270 nan 0.000 0.484 99 F N 2.289 122.288 119.950 0.082 0.000 2.891 99 F HA -0.317 4.207 4.527 -0.006 0.000 0.272 99 F C -0.441 175.423 175.800 0.108 0.000 1.004 99 F CA 1.019 59.072 58.000 0.087 0.000 0.938 99 F CB -1.008 38.050 39.000 0.097 0.000 0.939 99 F HN 0.251 nan 8.300 nan 0.000 0.833 100 Q N 0.128 119.980 119.800 0.087 0.000 2.527 100 Q HA 0.570 4.907 4.340 -0.006 0.000 0.280 100 Q C 0.312 176.366 176.000 0.089 0.000 0.977 100 Q CA -0.820 55.026 55.803 0.073 0.000 0.837 100 Q CB 1.645 30.456 28.738 0.121 0.000 1.454 100 Q HN 1.126 nan 8.270 nan 0.000 0.387 101 G N 1.438 110.283 108.800 0.075 0.000 2.386 101 G HA2 -0.293 3.664 3.960 -0.006 0.000 0.295 101 G HA3 -0.293 3.664 3.960 -0.006 0.000 0.295 101 G C -0.946 174.033 174.900 0.131 0.000 0.979 101 G CA 0.590 45.772 45.100 0.137 0.000 1.193 101 G HN 0.556 nan 8.290 nan 0.000 0.508 102 F N 1.731 121.513 119.950 -0.280 0.000 2.361 102 F HA 0.634 5.157 4.527 -0.006 0.000 0.364 102 F C 0.109 175.655 175.800 -0.424 0.000 1.117 102 F CA -2.021 55.869 58.000 -0.184 0.000 1.071 102 F CB 0.994 39.910 39.000 -0.139 0.000 1.188 102 F HN 0.230 nan 8.300 nan 0.000 0.464 103 H N 6.004 124.861 119.070 -0.355 0.000 2.541 103 H HA 0.309 4.862 4.556 -0.005 0.000 0.246 103 H C -2.481 172.577 175.328 -0.449 0.000 1.341 103 H CA -1.862 53.958 56.048 -0.380 0.000 1.469 103 H CB 0.209 29.876 29.762 -0.158 0.000 1.472 103 H HN 0.383 nan 8.280 nan 0.000 0.503 104 P HA 0.153 nan 4.420 nan 0.000 0.276 104 P C -2.709 174.387 177.300 -0.341 0.000 1.243 104 P CA -1.594 61.146 63.100 -0.599 0.000 0.768 104 P CB 1.260 32.487 31.700 -0.789 0.000 0.856 105 P HA 0.043 nan 4.420 nan 0.000 0.263 105 P C 1.152 178.333 177.300 -0.198 0.000 1.195 105 P CA 1.184 64.195 63.100 -0.148 0.000 0.762 105 P CB -0.106 31.544 31.700 -0.083 0.000 0.799 106 G N 1.915 110.609 108.800 -0.176 0.000 2.168 106 G HA2 -0.137 3.820 3.960 -0.006 0.000 0.263 106 G HA3 -0.137 3.820 3.960 -0.006 0.000 0.263 106 G C 0.519 175.198 174.900 -0.369 0.000 0.977 106 G CA 0.004 44.991 45.100 -0.188 0.000 0.659 106 G HN 0.910 nan 8.290 nan 0.000 0.533 107 G N -1.213 107.305 108.800 -0.470 0.000 3.251 107 G HA2 0.655 4.611 3.960 -0.006 0.000 0.248 107 G HA3 0.655 4.611 3.960 -0.006 0.000 0.248 107 G C -0.745 173.867 174.900 -0.480 0.000 1.320 107 G CA -0.449 44.199 45.100 -0.754 0.000 0.982 107 G HN 0.306 nan 8.290 nan 0.000 0.575 108 E N 0.242 120.146 120.200 -0.493 0.000 2.249 108 E HA 0.406 4.753 4.350 -0.006 0.000 0.280 108 E C 0.189 176.611 176.600 -0.297 0.000 1.016 108 E CA -0.278 55.941 56.400 -0.302 0.000 0.830 108 E CB 1.418 30.966 29.700 -0.253 0.000 1.081 108 E HN 0.504 nan 8.360 nan 0.000 0.395 109 S N 2.416 117.991 115.700 -0.209 0.000 2.617 109 S HA 0.068 4.535 4.470 -0.006 0.000 0.269 109 S C 0.929 175.445 174.600 -0.140 0.000 1.292 109 S CA -0.697 57.338 58.200 -0.274 0.000 1.010 109 S CB 1.021 64.094 63.200 -0.212 0.000 0.944 109 S HN 0.511 nan 8.310 nan 0.000 0.536 110 L N 2.275 123.421 121.223 -0.129 0.000 2.083 110 L HA -0.041 4.296 4.340 -0.006 0.000 0.209 110 L C 2.559 179.415 176.870 -0.023 0.000 1.083 110 L CA 1.847 56.650 54.840 -0.062 0.000 0.752 110 L CB -1.310 40.640 42.059 -0.182 0.000 0.899 110 L HN 0.893 nan 8.230 nan 0.000 0.433 111 S N -0.485 115.185 115.700 -0.050 0.000 2.359 111 S HA -0.193 4.273 4.470 -0.006 0.000 0.224 111 S C 2.090 176.701 174.600 0.018 0.000 1.035 111 S CA 1.215 59.418 58.200 0.005 0.000 1.018 111 S CB -0.586 62.630 63.200 0.026 0.000 0.876 111 S HN 0.642 nan 8.310 nan 0.000 0.448 112 A N 0.796 123.628 122.820 0.021 0.000 1.933 112 A HA -0.053 4.264 4.320 -0.006 0.000 0.218 112 A C 1.896 179.520 177.584 0.067 0.000 1.175 112 A CA 1.335 53.396 52.037 0.040 0.000 0.628 112 A CB -0.768 18.251 19.000 0.032 0.000 0.814 112 A HN 0.500 nan 8.150 nan 0.000 0.444 113 F N 0.862 120.751 119.950 -0.101 0.000 2.113 113 F HA -0.166 4.358 4.527 -0.006 0.000 0.297 113 F C 2.373 178.060 175.800 -0.187 0.000 1.103 113 F CA 2.100 60.030 58.000 -0.116 0.000 1.248 113 F CB -0.592 38.323 39.000 -0.143 0.000 0.999 113 F HN 0.330 nan 8.300 nan 0.000 0.475 114 Q N -0.139 119.438 119.800 -0.373 0.000 2.079 114 Q HA -0.237 4.099 4.340 -0.006 0.000 0.200 114 Q C 2.234 177.876 176.000 -0.597 0.000 0.974 114 Q CA 1.816 57.170 55.803 -0.748 0.000 0.840 114 Q CB -0.401 28.125 28.738 -0.353 0.000 0.898 114 Q HN 0.608 nan 8.270 nan 0.000 0.430 115 E N 1.105 121.198 120.200 -0.177 0.000 2.077 115 E HA -0.244 4.103 4.350 -0.006 0.000 0.193 115 E C 2.082 178.657 176.600 -0.041 0.000 0.989 115 E CA 0.994 57.387 56.400 -0.012 0.000 0.800 115 E CB 0.052 29.779 29.700 0.045 0.000 0.746 115 E HN 0.179 nan 8.360 nan 0.000 0.452 116 R N 0.069 120.515 120.500 -0.090 0.000 2.073 116 R HA -0.133 4.204 4.340 -0.006 0.000 0.234 116 R C 2.187 178.427 176.300 -0.100 0.000 1.134 116 R CA 1.686 57.760 56.100 -0.043 0.000 0.952 116 R CB -0.355 29.950 30.300 0.008 0.000 0.850 116 R HN 0.098 nan 8.270 nan 0.000 0.433 117 V N 0.730 120.441 119.914 -0.338 0.000 2.261 117 V HA -0.213 3.904 4.120 -0.006 0.000 0.246 117 V C 2.174 178.189 176.094 -0.131 0.000 1.047 117 V CA 1.809 63.885 62.300 -0.373 0.000 1.015 117 V CB -0.616 30.733 31.823 -0.790 0.000 0.642 117 V HN 0.252 nan 8.190 nan 0.000 0.446 118 F N 0.426 120.325 119.950 -0.085 0.000 2.216 118 F HA -0.079 4.444 4.527 -0.006 0.000 0.300 118 F C 2.490 178.320 175.800 0.049 0.000 1.085 118 F CA 1.438 59.444 58.000 0.010 0.000 1.326 118 F CB -0.935 38.147 39.000 0.138 0.000 1.027 118 F HN 0.067 nan 8.300 nan 0.000 0.497 119 R N -0.399 120.219 120.500 0.197 0.000 2.092 119 R HA -0.186 4.150 4.340 -0.006 0.000 0.231 119 R C 2.300 178.638 176.300 0.064 0.000 1.119 119 R CA 1.242 57.415 56.100 0.123 0.000 0.970 119 R CB -0.630 29.725 30.300 0.091 0.000 0.864 119 R HN 0.263 nan 8.270 nan 0.000 0.440 120 F N 1.053 120.954 119.950 -0.081 0.000 2.146 120 F HA -0.095 4.428 4.527 -0.006 0.000 0.298 120 F C 1.676 177.361 175.800 -0.192 0.000 1.096 120 F CA 1.341 59.238 58.000 -0.172 0.000 1.275 120 F CB -0.114 38.761 39.000 -0.209 0.000 1.008 120 F HN -0.039 nan 8.300 nan 0.000 0.480 121 L N 0.220 121.415 121.223 -0.046 0.000 2.083 121 L HA -0.215 4.122 4.340 -0.006 0.000 0.209 121 L C 2.501 179.299 176.870 -0.119 0.000 1.083 121 L CA 1.900 56.624 54.840 -0.193 0.000 0.752 121 L CB -0.959 40.847 42.059 -0.421 0.000 0.899 121 L HN 0.288 nan 8.230 nan 0.000 0.433 122 E N 0.622 120.831 120.200 0.016 0.000 2.204 122 E HA -0.175 4.172 4.350 -0.006 0.000 0.194 122 E C 2.111 178.664 176.600 -0.078 0.000 0.989 122 E CA 1.069 57.505 56.400 0.059 0.000 0.824 122 E CB -0.041 29.717 29.700 0.097 0.000 0.756 122 E HN 0.474 nan 8.360 nan 0.000 0.477 123 G N 1.129 109.797 108.800 -0.220 0.000 2.484 123 G HA2 -0.058 3.898 3.960 -0.006 0.000 0.218 123 G HA3 -0.058 3.898 3.960 -0.006 0.000 0.218 123 G C 0.806 175.503 174.900 -0.340 0.000 1.130 123 G CA -0.160 44.767 45.100 -0.288 0.000 0.784 123 G HN 0.114 nan 8.290 nan 0.000 0.543 124 L N 0.896 121.872 121.223 -0.411 0.000 2.499 124 L HA 0.119 4.456 4.340 -0.006 0.000 0.273 124 L C 1.093 177.880 176.870 -0.139 0.000 1.195 124 L CA -0.212 54.428 54.840 -0.333 0.000 0.882 124 L CB 0.770 42.654 42.059 -0.292 0.000 1.133 124 L HN -0.024 nan 8.230 nan 0.000 0.483 125 K N 2.714 123.060 120.400 -0.089 0.000 2.358 125 K HA 0.460 4.777 4.320 -0.006 0.000 0.197 125 K C -0.116 176.495 176.600 0.019 0.000 1.025 125 K CA 0.094 56.366 56.287 -0.025 0.000 1.104 125 K CB 0.889 33.379 32.500 -0.017 0.000 0.855 125 K HN 0.669 nan 8.250 nan 0.000 0.531 126 A N 1.175 124.019 122.820 0.040 0.000 2.597 126 A HA 0.501 4.818 4.320 -0.006 0.000 0.292 126 A C -2.978 174.670 177.584 0.107 0.000 1.057 126 A CA -1.172 50.909 52.037 0.074 0.000 0.674 126 A CB 0.687 19.736 19.000 0.082 0.000 1.278 126 A HN -0.153 nan 8.150 nan 0.000 0.416 127 P HA 0.377 nan 4.420 nan 0.000 0.264 127 P C -0.181 177.220 177.300 0.167 0.000 1.179 127 P CA 1.069 64.258 63.100 0.149 0.000 0.763 127 P CB 0.669 32.457 31.700 0.147 0.000 0.806 128 A N 2.196 125.133 122.820 0.195 0.000 2.610 128 A HA 0.561 4.878 4.320 -0.006 0.000 0.291 128 A C -1.367 176.303 177.584 0.144 0.000 1.086 128 A CA -0.537 51.613 52.037 0.189 0.000 0.677 128 A CB 1.040 20.265 19.000 0.375 0.000 1.278 128 A HN 0.253 nan 8.150 nan 0.000 0.414 129 V N 1.392 121.305 119.914 -0.002 0.000 2.394 129 V HA 0.446 4.562 4.120 -0.006 0.000 0.282 129 V C -0.470 175.510 176.094 -0.190 0.000 1.031 129 V CA -0.170 62.014 62.300 -0.194 0.000 0.881 129 V CB 0.979 32.458 31.823 -0.574 0.000 0.982 129 V HN 0.616 nan 8.190 nan 0.000 0.451 130 L N 5.543 126.651 121.223 -0.192 0.000 2.298 130 L HA 0.531 4.868 4.340 -0.006 0.000 0.284 130 L C -0.897 175.804 176.870 -0.282 0.000 1.013 130 L CA -0.260 54.530 54.840 -0.083 0.000 0.824 130 L CB 1.127 43.206 42.059 0.033 0.000 1.221 130 L HN 0.459 nan 8.230 nan 0.000 0.418 131 F N 2.176 122.112 119.950 -0.022 0.000 2.375 131 F HA 0.420 4.943 4.527 -0.007 0.000 0.362 131 F C 0.807 176.574 175.800 -0.053 0.000 1.129 131 F CA 0.143 58.112 58.000 -0.052 0.000 1.154 131 F CB 1.394 40.355 39.000 -0.065 0.000 1.205 131 F HN 0.451 nan 8.300 nan 0.000 0.513 132 T N 2.010 116.581 114.554 0.029 0.000 2.565 132 T HA 0.442 4.789 4.350 -0.006 0.000 0.253 132 T C -0.811 173.782 174.700 -0.179 0.000 0.868 132 T CA -0.443 61.648 62.100 -0.015 0.000 1.213 132 T CB 0.721 69.623 68.868 0.057 0.000 1.518 132 T HN 0.487 nan 8.240 nan 0.000 0.474 133 H N -1.256 117.881 119.070 0.113 0.000 2.797 133 H HA 0.402 4.955 4.556 -0.005 0.000 0.362 133 H C 1.333 176.677 175.328 0.028 0.000 1.183 133 H CA -0.236 55.858 56.048 0.076 0.000 1.197 133 H CB 1.458 31.339 29.762 0.198 0.000 1.835 133 H HN 0.820 nan 8.280 nan 0.000 0.567 134 G N 0.240 109.102 108.800 0.103 0.000 2.476 134 G HA2 -0.287 3.670 3.960 -0.006 0.000 0.218 134 G HA3 -0.287 3.670 3.960 -0.006 0.000 0.218 134 G C 1.615 176.603 174.900 0.146 0.000 1.164 134 G CA 0.924 46.066 45.100 0.070 0.000 0.768 134 G HN 0.672 nan 8.290 nan 0.000 0.560 135 G N -0.003 108.940 108.800 0.239 0.000 2.432 135 G HA2 -0.074 3.883 3.960 -0.006 0.000 0.219 135 G HA3 -0.074 3.883 3.960 -0.006 0.000 0.219 135 G C 1.729 176.929 174.900 0.501 0.000 1.135 135 G CA 1.180 46.490 45.100 0.349 0.000 0.767 135 G HN 0.361 nan 8.290 nan 0.000 0.550 136 V N 0.374 120.543 119.914 0.426 0.000 2.323 136 V HA -0.119 3.998 4.120 -0.006 0.000 0.244 136 V C 2.969 179.113 176.094 0.083 0.000 1.041 136 V CA 1.228 63.667 62.300 0.231 0.000 1.025 136 V CB -0.273 31.648 31.823 0.162 0.000 0.656 136 V HN 0.231 nan 8.190 nan 0.000 0.451 137 V N 0.168 120.123 119.914 0.068 0.000 2.332 137 V HA -0.292 3.825 4.120 -0.006 0.000 0.248 137 V C 2.579 178.672 176.094 -0.002 0.000 1.055 137 V CA 2.468 64.771 62.300 0.005 0.000 1.038 137 V CB -0.795 31.020 31.823 -0.013 0.000 0.651 137 V HN 0.483 nan 8.190 nan 0.000 0.450 138 R N 0.028 120.528 120.500 -0.001 0.000 2.081 138 R HA -0.168 4.169 4.340 -0.006 0.000 0.235 138 R C 2.325 178.523 176.300 -0.171 0.000 1.131 138 R CA 1.625 57.651 56.100 -0.122 0.000 0.960 138 R CB -0.444 29.744 30.300 -0.186 0.000 0.856 138 R HN 0.501 nan 8.270 nan 0.000 0.436 139 A N 0.107 122.941 122.820 0.022 0.000 1.908 139 A HA -0.121 4.195 4.320 -0.006 0.000 0.218 139 A C 2.238 179.998 177.584 0.293 0.000 1.181 139 A CA 1.677 53.839 52.037 0.208 0.000 0.627 139 A CB -0.526 18.578 19.000 0.173 0.000 0.818 139 A HN 0.233 nan 8.150 nan 0.000 0.445 140 V N 0.033 120.060 119.914 0.189 0.000 2.358 140 V HA -0.219 3.898 4.120 -0.006 0.000 0.246 140 V C 2.557 178.767 176.094 0.192 0.000 1.047 140 V CA 1.808 64.226 62.300 0.197 0.000 1.035 140 V CB -0.711 31.089 31.823 -0.038 0.000 0.658 140 V HN 0.555 nan 8.190 nan 0.000 0.452 141 L N -0.603 120.664 121.223 0.073 0.000 2.027 141 L HA -0.155 4.181 4.340 -0.006 0.000 0.206 141 L C 2.809 179.698 176.870 0.032 0.000 1.074 141 L CA 1.662 56.523 54.840 0.035 0.000 0.745 141 L CB -0.598 41.446 42.059 -0.025 0.000 0.898 141 L HN 0.231 nan 8.230 nan 0.000 0.433 142 R N 0.001 120.500 120.500 -0.001 0.000 2.081 142 R HA -0.120 4.217 4.340 -0.006 0.000 0.235 142 R C 2.405 178.754 176.300 0.080 0.000 1.131 142 R CA 1.295 57.394 56.100 -0.001 0.000 0.960 142 R CB -0.499 29.747 30.300 -0.090 0.000 0.856 142 R HN 0.335 nan 8.270 nan 0.000 0.436 143 A N 1.048 123.968 122.820 0.168 0.000 2.019 143 A HA -0.093 4.224 4.320 -0.006 0.000 0.219 143 A C 1.859 179.471 177.584 0.048 0.000 1.164 143 A CA 1.080 53.204 52.037 0.145 0.000 0.644 143 A CB -0.327 18.794 19.000 0.202 0.000 0.805 143 A HN 0.203 nan 8.150 nan 0.000 0.449 144 L N -0.785 120.485 121.223 0.079 0.000 2.645 144 L HA 0.216 4.552 4.340 -0.006 0.000 0.234 144 L C 1.413 178.281 176.870 -0.004 0.000 1.165 144 L CA 0.355 55.205 54.840 0.016 0.000 0.944 144 L CB -0.386 41.711 42.059 0.063 0.000 1.149 144 L HN 0.554 nan 8.230 nan 0.000 0.446 145 G N 0.429 109.233 108.800 0.006 0.000 2.198 145 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.257 145 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.257 145 G C 0.000 174.896 174.900 -0.006 0.000 1.042 145 G CA 0.127 45.227 45.100 -0.001 0.000 0.791 145 G HN 0.496 nan 8.290 nan 0.000 0.502 146 E N -0.778 119.418 120.200 -0.007 0.000 2.410 146 E HA 0.387 4.734 4.350 -0.006 0.000 0.269 146 E C -0.873 175.707 176.600 -0.034 0.000 0.937 146 E CA -1.085 55.304 56.400 -0.019 0.000 0.793 146 E CB 1.329 31.016 29.700 -0.021 0.000 1.314 146 E HN 0.145 nan 8.360 nan 0.000 0.447 147 D N -0.348 120.029 120.400 -0.038 0.000 2.450 147 D HA 0.079 4.716 4.640 -0.006 0.000 0.247 147 D C 0.640 176.898 176.300 -0.069 0.000 1.162 147 D CA 0.390 54.358 54.000 -0.053 0.000 0.879 147 D CB 0.723 41.497 40.800 -0.043 0.000 1.163 147 D HN 0.549 nan 8.370 nan 0.000 0.472 148 G N 3.437 112.174 108.800 -0.106 0.000 3.189 148 G HA2 0.131 4.087 3.960 -0.006 0.000 0.225 148 G HA3 0.131 4.087 3.960 -0.006 0.000 0.225 148 G C 0.347 175.186 174.900 -0.102 0.000 1.159 148 G CA -0.311 44.717 45.100 -0.121 0.000 0.763 148 G HN 0.467 nan 8.290 nan 0.000 0.549 149 L N 2.070 123.241 121.223 -0.086 0.000 2.261 149 L HA 0.491 4.827 4.340 -0.006 0.000 0.289 149 L C -0.012 176.824 176.870 -0.056 0.000 1.059 149 L CA -0.795 54.001 54.840 -0.073 0.000 0.816 149 L CB 1.407 43.418 42.059 -0.079 0.000 1.191 149 L HN -0.009 nan 8.230 nan 0.000 0.431 150 V N 1.964 121.849 119.914 -0.049 0.000 2.864 150 V HA 0.711 4.828 4.120 -0.006 0.000 0.314 150 V C -2.589 173.484 176.094 -0.035 0.000 1.073 150 V CA -2.533 59.744 62.300 -0.040 0.000 0.956 150 V CB 1.658 33.459 31.823 -0.038 0.000 1.023 150 V HN 0.450 nan 8.190 nan 0.000 0.435 151 P HA 0.383 nan 4.420 nan 0.000 0.271 151 P C -2.777 174.513 177.300 -0.016 0.000 1.218 151 P CA -1.202 61.888 63.100 -0.016 0.000 0.780 151 P CB -0.273 31.424 31.700 -0.004 0.000 0.901 152 P HA 0.063 nan 4.420 nan 0.000 0.266 152 P C 0.958 178.269 177.300 0.019 0.000 1.195 152 P CA 1.140 64.232 63.100 -0.013 0.000 0.768 152 P CB 0.169 31.883 31.700 0.023 0.000 0.838 153 G N 1.297 110.114 108.800 0.029 0.000 2.162 153 G HA2 -0.232 3.725 3.960 -0.006 0.000 0.260 153 G HA3 -0.232 3.725 3.960 -0.006 0.000 0.260 153 G C 0.376 175.311 174.900 0.058 0.000 0.976 153 G CA 0.431 45.570 45.100 0.065 0.000 0.655 153 G HN 0.800 nan 8.290 nan 0.000 0.533 154 S N -0.659 115.059 115.700 0.031 0.000 2.745 154 S HA 0.961 5.428 4.470 -0.006 0.000 0.292 154 S C 0.105 174.722 174.600 0.027 0.000 1.133 154 S CA 0.499 58.719 58.200 0.033 0.000 0.998 154 S CB 2.541 65.749 63.200 0.014 0.000 1.087 154 S HN 1.990 nan 8.310 nan 0.000 0.551 155 A N -0.151 122.692 122.820 0.038 0.000 2.566 155 A HA 0.851 5.168 4.320 -0.006 0.000 0.292 155 A C -0.610 176.970 177.584 -0.007 0.000 1.112 155 A CA -0.429 51.629 52.037 0.035 0.000 0.707 155 A CB 1.390 20.463 19.000 0.122 0.000 1.302 155 A HN 2.050 nan 8.150 nan 0.000 0.409 156 V N -2.533 117.342 119.914 -0.065 0.000 2.971 156 V HA 0.957 5.074 4.120 -0.006 0.000 0.309 156 V C -0.280 175.602 176.094 -0.354 0.000 1.130 156 V CA -0.309 61.885 62.300 -0.177 0.000 0.964 156 V CB 1.244 32.990 31.823 -0.128 0.000 1.029 156 V HN 2.160 nan 8.190 nan 0.000 0.427 157 A N 3.496 125.953 122.820 -0.605 0.000 2.331 157 A HA 0.983 5.299 4.320 -0.006 0.000 0.320 157 A C -0.301 177.009 177.584 -0.457 0.000 1.138 157 A CA -0.165 51.318 52.037 -0.923 0.000 0.790 157 A CB 1.539 19.485 19.000 -1.757 0.000 1.206 157 A HN 2.374 nan 8.150 nan 0.000 0.470 158 V N -0.652 119.091 119.914 -0.285 0.000 3.102 158 V HA 0.754 4.871 4.120 -0.006 0.000 0.312 158 V C -1.010 175.070 176.094 -0.024 0.000 1.135 158 V CA -0.840 61.402 62.300 -0.097 0.000 1.022 158 V CB 2.141 33.985 31.823 0.035 0.000 1.056 158 V HN 0.725 nan 8.190 nan 0.000 0.436 159 D N 3.062 123.472 120.400 0.017 0.000 2.499 159 D HA 0.186 4.823 4.640 -0.006 0.000 0.225 159 D C -0.460 175.898 176.300 0.097 0.000 1.124 159 D CA -0.398 53.631 54.000 0.047 0.000 0.938 159 D CB 0.367 41.165 40.800 -0.003 0.000 1.014 159 D HN 0.751 nan 8.370 nan 0.000 0.517 160 W N 5.789 127.056 121.300 -0.055 0.000 2.253 160 W HA 0.247 4.903 4.660 -0.006 0.000 0.322 160 W C -2.142 174.341 176.519 -0.059 0.000 1.342 160 W CA -1.649 55.661 57.345 -0.059 0.000 1.218 160 W CB 1.475 30.911 29.460 -0.040 0.000 1.205 160 W HN 0.341 nan 8.180 nan 0.000 0.551 161 P HA 0.281 nan 4.420 nan 0.000 0.239 161 P C 0.022 176.930 177.300 -0.653 0.000 1.880 161 P CA -0.072 62.207 63.100 -1.369 0.000 1.088 161 P CB 0.440 31.014 31.700 -1.877 0.000 1.721 162 R N 0.803 121.107 120.500 -0.326 0.000 2.140 162 R HA 0.231 4.568 4.340 -0.006 0.000 0.200 162 R C 0.861 177.080 176.300 -0.134 0.000 1.069 162 R CA 0.517 56.491 56.100 -0.210 0.000 1.088 162 R CB 0.334 30.548 30.300 -0.143 0.000 1.012 162 R HN 0.284 nan 8.270 nan 0.000 0.500 163 R N -0.874 119.579 120.500 -0.078 0.000 2.728 163 R HA 0.398 4.734 4.340 -0.006 0.000 0.274 163 R C -1.349 174.936 176.300 -0.024 0.000 1.030 163 R CA -0.885 55.186 56.100 -0.048 0.000 0.876 163 R CB 1.140 31.409 30.300 -0.052 0.000 1.259 163 R HN -0.219 nan 8.270 nan 0.000 0.468 164 V N 2.442 122.336 119.914 -0.032 0.000 2.546 164 V HA 0.210 4.327 4.120 -0.006 0.000 0.284 164 V C 0.982 177.027 176.094 -0.080 0.000 1.050 164 V CA -0.425 61.844 62.300 -0.052 0.000 0.981 164 V CB 1.206 33.000 31.823 -0.048 0.000 0.990 164 V HN 0.651 nan 8.190 nan 0.000 0.474 165 L N 4.539 125.683 121.223 -0.131 0.000 2.262 165 L HA 0.383 4.720 4.340 -0.006 0.000 0.197 165 L C 0.382 177.161 176.870 -0.152 0.000 1.073 165 L CA 0.806 55.560 54.840 -0.143 0.000 0.800 165 L CB 0.380 42.324 42.059 -0.192 0.000 0.987 165 L HN 0.482 nan 8.230 nan 0.000 0.470 166 V N -0.358 119.423 119.914 -0.222 0.000 3.147 166 V HA 0.424 4.541 4.120 -0.006 0.000 0.299 166 V C -1.492 174.496 176.094 -0.177 0.000 1.302 166 V CA -0.637 61.557 62.300 -0.175 0.000 1.015 166 V CB 2.646 34.371 31.823 -0.163 0.000 1.086 166 V HN 0.171 nan 8.190 nan 0.000 0.437 167 R N 4.123 124.565 120.500 -0.097 0.000 2.337 167 R HA 0.563 4.900 4.340 -0.006 0.000 0.319 167 R C -1.483 174.803 176.300 -0.023 0.000 0.954 167 R CA -0.726 55.333 56.100 -0.067 0.000 0.840 167 R CB 1.800 32.071 30.300 -0.049 0.000 1.164 167 R HN 0.467 nan 8.270 nan 0.000 0.472 168 L N 2.908 124.135 121.223 0.006 0.000 2.276 168 L HA 0.571 4.908 4.340 -0.006 0.000 0.286 168 L C -0.861 176.039 176.870 0.051 0.000 1.024 168 L CA -0.272 54.602 54.840 0.057 0.000 0.826 168 L CB 1.402 43.545 42.059 0.140 0.000 1.211 168 L HN 0.730 nan 8.230 nan 0.000 0.422 169 A N 6.254 129.098 122.820 0.039 0.000 2.343 169 A HA 0.773 5.090 4.320 -0.006 0.000 0.316 169 A C -1.222 176.386 177.584 0.039 0.000 1.104 169 A CA -0.513 51.544 52.037 0.034 0.000 0.768 169 A CB 0.884 19.895 19.000 0.018 0.000 1.213 169 A HN 0.685 nan 8.150 nan 0.000 0.456 170 L N 3.166 124.415 121.223 0.043 0.000 2.324 170 L HA 0.319 4.656 4.340 -0.006 0.000 0.274 170 L C -0.796 176.094 176.870 0.034 0.000 1.012 170 L CA -0.632 54.233 54.840 0.042 0.000 0.859 170 L CB 1.188 43.278 42.059 0.052 0.000 1.224 170 L HN 0.747 nan 8.230 nan 0.000 0.429 171 D N 0.000 120.416 120.400 0.027 0.000 6.856 171 D HA 0.000 4.637 4.640 -0.006 0.000 0.175 171 D CA 0.000 54.014 54.000 0.023 0.000 0.868 171 D CB 0.000 40.811 40.800 0.018 0.000 0.688 171 D HN 0.000 nan 8.370 nan 0.000 0.683