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 2p9z_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLHP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL 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 0.000 176.377 176.300 0.128 0.000 1.140 1 M CA 0.000 55.365 55.300 0.108 0.000 0.988 1 M CB 0.000 32.672 32.600 0.120 0.000 1.302 2 E N 4.767 125.032 120.200 0.108 0.000 2.351 2 E HA 0.374 4.724 4.350 0.000 0.000 0.266 2 E C -1.737 174.941 176.600 0.131 0.000 1.031 2 E CA 0.198 56.660 56.400 0.103 0.000 0.911 2 E CB 0.615 30.404 29.700 0.149 0.000 0.986 2 E HN 0.576 nan 8.360 nan 0.000 0.446 3 L N 5.205 126.462 121.223 0.056 0.000 2.410 3 L HA 0.412 4.752 4.340 0.000 0.000 0.270 3 L C -1.165 175.681 176.870 -0.040 0.000 0.983 3 L CA -0.971 53.908 54.840 0.065 0.000 0.822 3 L CB 1.328 43.385 42.059 -0.004 0.000 1.285 3 L HN 0.608 nan 8.230 nan 0.000 0.409 4 W N 4.345 125.601 121.300 -0.073 0.000 2.314 4 W HA 0.451 5.111 4.660 -0.000 0.000 0.310 4 W C -0.636 175.774 176.519 -0.183 0.000 1.075 4 W CA -0.396 56.876 57.345 -0.120 0.000 1.253 4 W CB 1.192 30.556 29.460 -0.160 0.000 1.238 4 W HN 0.101 nan 8.180 nan 0.000 0.440 5 L N 5.504 126.711 121.223 -0.027 0.000 2.255 5 L HA 0.407 4.747 4.340 0.000 0.000 0.289 5 L C -0.278 176.548 176.870 -0.073 0.000 1.046 5 L CA -0.794 54.002 54.840 -0.073 0.000 0.816 5 L CB 0.530 42.543 42.059 -0.077 0.000 1.197 5 L HN 0.069 nan 8.230 nan 0.000 0.427 6 V N 4.849 124.670 119.914 -0.156 0.000 2.370 6 V HA 0.419 4.539 4.120 0.000 0.000 0.283 6 V C 0.473 176.523 176.094 -0.073 0.000 1.023 6 V CA -0.847 61.371 62.300 -0.138 0.000 0.857 6 V CB 2.065 33.680 31.823 -0.347 0.000 0.985 6 V HN 0.674 nan 8.190 nan 0.000 0.443 7 R N 3.530 123.997 120.500 -0.055 0.000 2.234 7 R HA 0.328 4.668 4.340 0.000 0.000 0.324 7 R C 0.251 176.486 176.300 -0.108 0.000 1.054 7 R CA -0.629 55.398 56.100 -0.121 0.000 0.912 7 R CB 0.480 30.698 30.300 -0.136 0.000 1.030 7 R HN 1.002 nan 8.270 nan 0.000 0.455 8 H N 1.856 120.917 119.070 -0.014 0.000 2.983 8 H HA 0.170 4.726 4.556 0.000 0.000 0.361 8 H C 0.596 175.942 175.328 0.029 0.000 1.145 8 H CA 0.074 56.126 56.048 0.006 0.000 1.404 8 H CB 0.250 29.971 29.762 -0.068 0.000 1.356 8 H HN 0.724 nan 8.280 nan 0.000 0.612 9 G N 0.608 109.550 108.800 0.237 0.000 2.716 9 G HA2 0.182 4.142 3.960 0.000 0.000 0.251 9 G HA3 0.182 4.142 3.960 0.000 0.000 0.251 9 G C -0.503 174.550 174.900 0.256 0.000 1.224 9 G CA -0.323 44.878 45.100 0.168 0.000 0.891 9 G HN 0.988 nan 8.290 nan 0.000 0.561 10 E N -1.407 118.882 120.200 0.149 0.000 2.390 10 E HA 0.466 4.816 4.350 0.000 0.000 0.261 10 E C 0.342 177.023 176.600 0.135 0.000 1.076 10 E CA -0.308 56.184 56.400 0.153 0.000 0.905 10 E CB 0.787 30.545 29.700 0.096 0.000 0.984 10 E HN 0.518 nan 8.360 nan 0.000 0.427 11 T N -0.848 113.790 114.554 0.140 0.000 2.883 11 T HA 0.296 4.646 4.350 0.000 0.000 0.284 11 T C 1.034 175.793 174.700 0.099 0.000 1.041 11 T CA -0.974 61.171 62.100 0.075 0.000 1.007 11 T CB 0.543 69.431 68.868 0.034 0.000 1.220 11 T HN 0.479 nan 8.240 nan 0.000 0.552 12 L N -0.962 120.302 121.223 0.067 0.000 2.083 12 L HA 0.002 4.342 4.340 0.000 0.000 0.209 12 L C 2.261 179.307 176.870 0.294 0.000 1.083 12 L CA 1.241 56.163 54.840 0.137 0.000 0.752 12 L CB -0.399 41.723 42.059 0.106 0.000 0.899 12 L HN 0.660 nan 8.230 nan 0.000 0.433 13 W N 0.571 121.903 121.300 0.054 0.000 2.525 13 W HA -0.080 4.580 4.660 -0.000 0.000 0.259 13 W C 2.226 178.776 176.519 0.052 0.000 1.253 13 W CA 0.458 57.835 57.345 0.053 0.000 1.262 13 W CB -1.160 28.337 29.460 0.062 0.000 1.122 13 W HN 0.250 nan 8.180 nan 0.000 0.607 14 N N 0.241 119.106 118.700 0.275 0.000 2.106 14 N HA -0.168 4.572 4.740 0.000 0.000 0.188 14 N C 1.923 177.501 175.510 0.113 0.000 1.029 14 N CA 2.169 55.321 53.050 0.171 0.000 0.848 14 N CB -0.375 38.202 38.487 0.149 0.000 1.007 14 N HN 0.205 nan 8.380 nan 0.000 0.423 15 R N 0.729 121.299 120.500 0.116 0.000 2.153 15 R HA 0.106 4.446 4.340 0.000 0.000 0.218 15 R C 1.176 177.521 176.300 0.076 0.000 1.072 15 R CA 1.057 57.205 56.100 0.080 0.000 0.990 15 R CB -0.187 30.158 30.300 0.075 0.000 0.889 15 R HN 0.258 nan 8.270 nan 0.000 0.452 16 E N 0.687 120.950 120.200 0.105 0.000 2.427 16 E HA 0.038 4.388 4.350 0.000 0.000 0.196 16 E C 0.331 176.941 176.600 0.016 0.000 1.028 16 E CA 0.398 56.838 56.400 0.066 0.000 0.864 16 E CB 0.248 30.003 29.700 0.092 0.000 0.813 16 E HN 0.656 nan 8.360 nan 0.000 0.514 17 G N 2.219 111.037 108.800 0.031 0.000 2.272 17 G HA2 -0.314 3.646 3.960 0.000 0.000 0.280 17 G HA3 -0.314 3.646 3.960 0.000 0.000 0.280 17 G C -0.210 174.672 174.900 -0.029 0.000 1.067 17 G CA 0.225 45.334 45.100 0.014 0.000 0.902 17 G HN 0.115 nan 8.290 nan 0.000 0.500 18 R N -0.974 119.466 120.500 -0.101 0.000 2.664 18 R HA 0.601 4.941 4.340 0.000 0.000 0.286 18 R C 0.702 176.890 176.300 -0.186 0.000 0.967 18 R CA -1.059 54.863 56.100 -0.297 0.000 0.933 18 R CB 1.336 31.135 30.300 -0.836 0.000 1.146 18 R HN 0.204 nan 8.270 nan 0.000 0.468 19 L N 3.400 124.446 121.223 -0.296 0.000 2.513 19 L HA 0.078 4.418 4.340 0.000 0.000 0.272 19 L C -0.405 176.452 176.870 -0.022 0.000 1.187 19 L CA -0.038 54.563 54.840 -0.398 0.000 0.895 19 L CB 0.170 41.652 42.059 -0.962 0.000 1.147 19 L HN 0.299 nan 8.230 nan 0.000 0.483 20 L N 4.004 125.414 121.223 0.312 0.000 2.345 20 L HA 0.618 4.958 4.340 0.000 0.000 0.274 20 L C 0.164 177.424 176.870 0.649 0.000 0.999 20 L CA 0.297 55.506 54.840 0.616 0.000 0.849 20 L CB 1.271 43.671 42.059 0.569 0.000 1.220 20 L HN 0.540 nan 8.230 nan 0.000 0.422 21 G N 2.973 112.177 108.800 0.673 0.000 2.487 21 G HA2 0.039 3.999 3.960 0.000 0.000 0.212 21 G HA3 0.039 3.999 3.960 0.000 0.000 0.212 21 G C -0.124 175.034 174.900 0.430 0.000 1.988 21 G CA 0.080 45.447 45.100 0.445 0.000 0.724 21 G HN 0.578 nan 8.290 nan 0.000 0.755 22 W N 2.294 123.644 121.300 0.083 0.000 3.290 22 W HA 0.391 5.051 4.660 -0.000 0.000 0.287 22 W C 0.544 177.049 176.519 -0.023 0.000 1.288 22 W CA -0.717 56.588 57.345 -0.067 0.000 1.725 22 W CB -0.778 28.508 29.460 -0.290 0.000 1.103 22 W HN -0.050 nan 8.180 nan 0.000 0.670 23 T N 1.320 116.036 114.554 0.270 0.000 2.817 23 T HA -0.072 4.278 4.350 0.000 0.000 0.295 23 T C -0.051 174.627 174.700 -0.036 0.000 0.958 23 T CA 0.220 62.380 62.100 0.100 0.000 1.157 23 T CB 0.597 69.499 68.868 0.057 0.000 0.898 23 T HN -0.170 nan 8.240 nan 0.000 0.536 24 D N 4.297 124.654 120.400 -0.072 0.000 2.688 24 D HA 0.177 4.817 4.640 0.000 0.000 0.228 24 D C 0.080 176.284 176.300 -0.161 0.000 1.116 24 D CA -0.135 53.801 54.000 -0.106 0.000 1.023 24 D CB -0.383 40.364 40.800 -0.089 0.000 1.100 24 D HN 0.425 nan 8.370 nan 0.000 0.487 25 L N 2.534 123.623 121.223 -0.223 0.000 2.436 25 L HA 0.393 4.733 4.340 0.000 0.000 0.265 25 L C -1.679 175.083 176.870 -0.180 0.000 1.168 25 L CA -1.580 53.103 54.840 -0.262 0.000 0.815 25 L CB 0.861 42.686 42.059 -0.389 0.000 1.109 25 L HN 0.183 nan 8.230 nan 0.000 0.462 26 P HA 0.266 nan 4.420 nan 0.000 0.281 26 P C -0.796 176.452 177.300 -0.087 0.000 1.264 26 P CA -0.663 62.372 63.100 -0.107 0.000 0.824 26 P CB 1.205 32.854 31.700 -0.085 0.000 1.092 27 L N 0.658 121.844 121.223 -0.062 0.000 2.452 27 L HA 0.217 4.557 4.340 0.000 0.000 0.267 27 L C 1.662 178.525 176.870 -0.012 0.000 1.188 27 L CA -0.142 54.684 54.840 -0.023 0.000 0.821 27 L CB 0.187 42.241 42.059 -0.008 0.000 1.102 27 L HN 0.509 nan 8.230 nan 0.000 0.470 28 T N -1.315 113.245 114.554 0.011 0.000 2.770 28 T HA 0.353 4.703 4.350 0.000 0.000 0.281 28 T C 1.117 175.825 174.700 0.012 0.000 0.981 28 T CA -0.171 61.936 62.100 0.013 0.000 0.955 28 T CB 1.177 70.062 68.868 0.029 0.000 1.060 28 T HN 0.617 nan 8.240 nan 0.000 0.531 29 A N -0.025 122.802 122.820 0.012 0.000 1.902 29 A HA -0.047 4.273 4.320 0.000 0.000 0.217 29 A C 2.260 179.854 177.584 0.016 0.000 1.181 29 A CA 1.910 53.953 52.037 0.010 0.000 0.623 29 A CB -1.180 17.826 19.000 0.009 0.000 0.818 29 A HN 0.927 nan 8.150 nan 0.000 0.443 30 E N 0.162 120.376 120.200 0.023 0.000 2.106 30 E HA -0.023 4.327 4.350 0.000 0.000 0.192 30 E C 1.959 178.580 176.600 0.034 0.000 0.984 30 E CA 1.370 57.786 56.400 0.027 0.000 0.806 30 E CB -0.818 28.900 29.700 0.030 0.000 0.750 30 E HN 0.396 nan 8.360 nan 0.000 0.458 31 G N 0.454 109.278 108.800 0.040 0.000 2.422 31 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 31 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 31 G C 1.414 176.340 174.900 0.043 0.000 1.146 31 G CA 0.788 45.920 45.100 0.054 0.000 0.769 31 G HN 0.333 nan 8.290 nan 0.000 0.547 32 E N 0.470 120.685 120.200 0.025 0.000 2.107 32 E HA 0.017 4.367 4.350 0.000 0.000 0.191 32 E C 2.941 179.553 176.600 0.020 0.000 0.982 32 E CA 0.605 57.014 56.400 0.015 0.000 0.809 32 E CB -0.125 29.577 29.700 0.002 0.000 0.756 32 E HN 0.408 nan 8.360 nan 0.000 0.459 33 A N 1.480 124.313 122.820 0.022 0.000 1.902 33 A HA -0.249 4.071 4.320 0.000 0.000 0.217 33 A C 2.068 179.671 177.584 0.031 0.000 1.181 33 A CA 1.331 53.381 52.037 0.022 0.000 0.623 33 A CB -0.436 18.576 19.000 0.020 0.000 0.818 33 A HN 0.171 nan 8.150 nan 0.000 0.443 34 Q N -0.676 119.148 119.800 0.039 0.000 2.096 34 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 34 Q C 2.432 178.468 176.000 0.060 0.000 0.982 34 Q CA 1.444 57.276 55.803 0.048 0.000 0.850 34 Q CB -0.395 28.375 28.738 0.053 0.000 0.901 34 Q HN 0.697 nan 8.270 nan 0.000 0.422 35 A N 1.280 124.136 122.820 0.060 0.000 1.902 35 A HA -0.186 4.134 4.320 0.000 0.000 0.217 35 A C 1.988 179.611 177.584 0.065 0.000 1.181 35 A CA 1.202 53.281 52.037 0.070 0.000 0.623 35 A CB -0.367 18.658 19.000 0.042 0.000 0.818 35 A HN 0.214 nan 8.150 nan 0.000 0.443 36 R N -0.729 119.796 120.500 0.041 0.000 2.096 36 R HA -0.055 4.285 4.340 0.000 0.000 0.235 36 R C 2.263 178.588 176.300 0.041 0.000 1.127 36 R CA 1.245 57.365 56.100 0.032 0.000 0.968 36 R CB -0.296 30.014 30.300 0.017 0.000 0.861 36 R HN 0.462 nan 8.270 nan 0.000 0.440 37 R N 0.609 121.136 120.500 0.044 0.000 2.193 37 R HA -0.043 4.297 4.340 0.000 0.000 0.229 37 R C 2.086 178.421 176.300 0.057 0.000 1.110 37 R CA 0.815 56.941 56.100 0.043 0.000 0.988 37 R CB -0.166 30.159 30.300 0.041 0.000 0.871 37 R HN 0.238 nan 8.270 nan 0.000 0.458 38 L N 0.359 121.632 121.223 0.083 0.000 2.313 38 L HA -0.086 4.254 4.340 0.000 0.000 0.214 38 L C 2.420 179.360 176.870 0.117 0.000 1.119 38 L CA 0.818 55.722 54.840 0.108 0.000 0.809 38 L CB -0.246 41.910 42.059 0.162 0.000 0.933 38 L HN 0.100 nan 8.230 nan 0.000 0.449 39 K N 0.710 121.170 120.400 0.101 0.000 2.152 39 K HA -0.146 4.174 4.320 0.000 0.000 0.206 39 K C 1.660 178.277 176.600 0.028 0.000 1.048 39 K CA 1.357 57.689 56.287 0.075 0.000 0.933 39 K CB -0.151 32.365 32.500 0.026 0.000 0.721 39 K HN 0.340 nan 8.250 nan 0.000 0.447 40 G N -1.330 107.483 108.800 0.022 0.000 3.233 40 G HA2 0.221 4.181 3.960 0.000 0.000 0.227 40 G HA3 0.221 4.181 3.960 0.000 0.000 0.227 40 G C 0.662 175.560 174.900 -0.003 0.000 1.175 40 G CA 0.379 45.481 45.100 0.002 0.000 0.781 40 G HN 0.355 nan 8.290 nan 0.000 0.542 41 A N -0.360 122.456 122.820 -0.006 0.000 1.937 41 A HA 0.468 4.788 4.320 0.000 0.000 0.198 41 A C 0.767 178.254 177.584 -0.163 0.000 1.635 41 A CA -0.198 51.814 52.037 -0.042 0.000 1.111 41 A CB 0.140 19.142 19.000 0.004 0.000 1.165 41 A HN 0.181 nan 8.150 nan 0.000 0.460 42 L N 3.048 124.184 121.223 -0.145 0.000 2.453 42 L HA 0.242 4.582 4.340 0.000 0.000 0.272 42 L C -1.913 174.809 176.870 -0.246 0.000 1.182 42 L CA -1.489 53.152 54.840 -0.331 0.000 0.858 42 L CB 0.198 42.206 42.059 -0.086 0.000 1.120 42 L HN 0.277 nan 8.230 nan 0.000 0.474 43 P HA 0.053 nan 4.420 nan 0.000 0.274 43 P C -0.363 176.925 177.300 -0.019 0.000 1.231 43 P CA -0.552 62.399 63.100 -0.249 0.000 0.790 43 P CB 0.907 32.412 31.700 -0.325 0.000 0.951 44 S N 1.768 117.470 115.700 0.004 0.000 3.811 44 S HA 0.239 4.709 4.470 0.000 0.000 0.205 44 S C 0.596 175.250 174.600 0.090 0.000 1.445 44 S CA -0.605 57.624 58.200 0.049 0.000 1.097 44 S CB -1.287 61.878 63.200 -0.059 0.000 1.350 44 S HN 0.271 nan 8.310 nan 0.000 0.471 45 L N 0.399 121.703 121.223 0.135 0.000 2.431 45 L HA 0.529 4.869 4.340 0.000 0.000 0.260 45 L C -2.245 174.698 176.870 0.121 0.000 1.098 45 L CA -2.920 51.983 54.840 0.105 0.000 0.800 45 L CB -0.086 42.030 42.059 0.095 0.000 1.210 45 L HN 0.100 nan 8.230 nan 0.000 0.465 46 P HA 0.077 nan 4.420 nan 0.000 0.266 46 P C -1.147 176.068 177.300 -0.141 0.000 1.195 46 P CA 0.111 63.189 63.100 -0.037 0.000 0.768 46 P CB 0.641 32.342 31.700 0.002 0.000 0.838 47 A N 3.006 125.661 122.820 -0.276 0.000 2.350 47 A HA 0.802 5.122 4.320 0.000 0.000 0.324 47 A C -1.170 176.079 177.584 -0.557 0.000 1.118 47 A CA -0.365 51.526 52.037 -0.243 0.000 0.783 47 A CB 0.624 19.682 19.000 0.096 0.000 1.236 47 A HN 0.368 nan 8.150 nan 0.000 0.457 48 F N 0.294 120.366 119.950 0.204 0.000 2.588 48 F HA 0.770 5.297 4.527 -0.000 0.000 0.314 48 F C 0.493 176.432 175.800 0.230 0.000 1.069 48 F CA -0.369 57.786 58.000 0.258 0.000 0.931 48 F CB 2.610 41.810 39.000 0.334 0.000 1.260 48 F HN 0.561 nan 8.300 nan 0.000 0.465 49 S N 0.488 116.407 115.700 0.365 0.000 2.556 49 S HA 0.526 4.996 4.470 0.000 0.000 0.271 49 S C -0.824 173.852 174.600 0.126 0.000 1.135 49 S CA -0.626 57.716 58.200 0.236 0.000 0.858 49 S CB 1.572 64.877 63.200 0.175 0.000 1.114 49 S HN 0.817 nan 8.310 nan 0.000 0.468 50 S N 1.359 117.111 115.700 0.086 0.000 2.568 50 S HA 0.092 4.562 4.470 0.000 0.000 0.282 50 S C 0.933 175.548 174.600 0.025 0.000 1.338 50 S CA 0.476 58.716 58.200 0.066 0.000 1.045 50 S CB 0.234 63.581 63.200 0.245 0.000 0.873 50 S HN 0.791 nan 8.310 nan 0.000 0.516 51 D N 3.269 123.645 120.400 -0.041 0.000 2.349 51 D HA 0.015 4.655 4.640 0.000 0.000 0.224 51 D C 0.564 176.812 176.300 -0.088 0.000 1.029 51 D CA 0.054 54.008 54.000 -0.075 0.000 0.879 51 D CB -0.393 40.336 40.800 -0.118 0.000 0.906 51 D HN 0.457 nan 8.370 nan 0.000 0.528 52 L N 0.800 121.987 121.223 -0.061 0.000 2.426 52 L HA 0.017 4.357 4.340 0.000 0.000 0.271 52 L C 1.774 178.605 176.870 -0.065 0.000 1.169 52 L CA -0.758 54.042 54.840 -0.067 0.000 0.836 52 L CB 0.911 42.967 42.059 -0.006 0.000 1.112 52 L HN -0.078 nan 8.230 nan 0.000 0.465 53 L N 3.715 124.884 121.223 -0.089 0.000 1.997 53 L HA -0.256 4.084 4.340 0.000 0.000 0.216 53 L C 2.840 179.640 176.870 -0.116 0.000 1.074 53 L CA 2.041 56.822 54.840 -0.097 0.000 0.763 53 L CB -0.604 41.396 42.059 -0.098 0.000 0.890 53 L HN 0.762 nan 8.230 nan 0.000 0.434 54 R N -0.533 119.870 120.500 -0.161 0.000 2.127 54 R HA -0.100 4.240 4.340 0.000 0.000 0.238 54 R C 1.975 178.160 176.300 -0.192 0.000 1.134 54 R CA 1.408 57.371 56.100 -0.228 0.000 0.975 54 R CB -1.008 29.019 30.300 -0.456 0.000 0.865 54 R HN 0.439 nan 8.270 nan 0.000 0.447 55 A N 1.735 124.454 122.820 -0.168 0.000 1.874 55 A HA 0.008 4.328 4.320 0.000 0.000 0.214 55 A C 2.238 179.767 177.584 -0.091 0.000 1.189 55 A CA 0.685 52.669 52.037 -0.088 0.000 0.615 55 A CB -0.280 18.664 19.000 -0.094 0.000 0.830 55 A HN 0.274 nan 8.150 nan 0.000 0.443 56 R N -0.902 119.540 120.500 -0.098 0.000 2.091 56 R HA -0.147 4.193 4.340 0.000 0.000 0.238 56 R C 2.420 178.624 176.300 -0.161 0.000 1.136 56 R CA 1.662 57.688 56.100 -0.124 0.000 0.959 56 R CB -0.266 29.979 30.300 -0.091 0.000 0.856 56 R HN 0.405 nan 8.270 nan 0.000 0.437 57 R N 0.568 120.992 120.500 -0.127 0.000 2.092 57 R HA -0.059 4.281 4.340 0.000 0.000 0.231 57 R C 1.906 178.128 176.300 -0.130 0.000 1.119 57 R CA 1.928 57.961 56.100 -0.112 0.000 0.970 57 R CB -0.720 29.530 30.300 -0.083 0.000 0.864 57 R HN 0.085 nan 8.270 nan 0.000 0.440 58 T N 0.221 114.698 114.554 -0.130 0.000 2.746 58 T HA -0.072 4.278 4.350 0.000 0.000 0.267 58 T C 1.755 176.242 174.700 -0.354 0.000 1.039 58 T CA 1.473 63.506 62.100 -0.110 0.000 1.142 58 T CB -0.479 68.413 68.868 0.040 0.000 0.866 58 T HN 0.422 nan 8.240 nan 0.000 0.444 59 A N 1.380 123.749 122.820 -0.751 0.000 1.902 59 A HA -0.167 4.153 4.320 0.000 0.000 0.217 59 A C 2.211 179.501 177.584 -0.491 0.000 1.181 59 A CA 2.038 53.237 52.037 -1.396 0.000 0.623 59 A CB -0.648 17.603 19.000 -1.247 0.000 0.818 59 A HN 0.646 nan 8.150 nan 0.000 0.443 60 E N -0.107 119.923 120.200 -0.282 0.000 2.051 60 E HA -0.161 4.189 4.350 0.000 0.000 0.192 60 E C 1.871 178.416 176.600 -0.092 0.000 0.991 60 E CA 1.189 57.505 56.400 -0.140 0.000 0.799 60 E CB -0.234 29.399 29.700 -0.113 0.000 0.748 60 E HN 0.611 nan 8.360 nan 0.000 0.449 61 L N 0.264 121.435 121.223 -0.086 0.000 2.275 61 L HA -0.049 4.291 4.340 0.000 0.000 0.215 61 L C 2.320 179.191 176.870 0.002 0.000 1.119 61 L CA 0.695 55.512 54.840 -0.038 0.000 0.790 61 L CB -0.202 41.841 42.059 -0.026 0.000 0.919 61 L HN 0.204 nan 8.230 nan 0.000 0.443 62 A N -0.460 122.380 122.820 0.033 0.000 2.238 62 A HA 0.318 4.638 4.320 0.000 0.000 0.208 62 A C 1.641 179.337 177.584 0.186 0.000 1.177 62 A CA 0.693 52.840 52.037 0.184 0.000 0.804 62 A CB -0.310 18.906 19.000 0.360 0.000 0.823 62 A HN 0.490 nan 8.150 nan 0.000 0.482 63 G N -2.085 106.728 108.800 0.022 0.000 2.130 63 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 63 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 63 G C -0.155 174.526 174.900 -0.365 0.000 0.999 63 G CA 0.069 45.066 45.100 -0.170 0.000 0.686 63 G HN 0.301 nan 8.290 nan 0.000 0.515 64 F N 0.571 120.454 119.950 -0.112 0.000 2.483 64 F HA 0.715 5.242 4.527 -0.000 0.000 0.329 64 F C 0.793 176.517 175.800 -0.126 0.000 1.064 64 F CA -0.762 57.183 58.000 -0.092 0.000 0.986 64 F CB 2.404 41.377 39.000 -0.045 0.000 1.218 64 F HN -0.049 nan 8.300 nan 0.000 0.484 65 S N 2.954 118.706 115.700 0.087 0.000 2.269 65 S HA 0.343 4.813 4.470 0.000 0.000 0.194 65 S C -2.532 172.085 174.600 0.028 0.000 1.547 65 S CA -1.019 57.192 58.200 0.018 0.000 1.186 65 S CB 0.114 63.302 63.200 -0.020 0.000 1.069 65 S HN 0.280 nan 8.310 nan 0.000 0.473 66 P HA 0.334 nan 4.420 nan 0.000 0.281 66 P C -0.454 176.856 177.300 0.016 0.000 1.249 66 P CA -0.693 62.419 63.100 0.021 0.000 0.810 66 P CB 0.759 32.510 31.700 0.084 0.000 1.008 67 R N 1.224 121.733 120.500 0.015 0.000 2.442 67 R HA 0.283 4.623 4.340 0.000 0.000 0.291 67 R C 0.005 176.433 176.300 0.214 0.000 1.069 67 R CA -0.406 55.778 56.100 0.140 0.000 1.022 67 R CB 0.084 30.582 30.300 0.330 0.000 0.976 67 R HN 0.488 nan 8.270 nan 0.000 0.443 68 L N 4.408 125.651 121.223 0.032 0.000 2.326 68 L HA 0.296 4.636 4.340 0.000 0.000 0.278 68 L C 0.200 176.959 176.870 -0.186 0.000 1.092 68 L CA -0.159 54.675 54.840 -0.010 0.000 0.810 68 L CB 0.728 42.754 42.059 -0.055 0.000 1.153 68 L HN 0.435 nan 8.230 nan 0.000 0.439 69 H N 3.318 122.396 119.070 0.013 0.000 2.924 69 H HA 0.197 4.753 4.556 0.000 0.000 0.333 69 H C -1.998 173.231 175.328 -0.166 0.000 0.979 69 H CA -1.486 54.523 56.048 -0.065 0.000 1.326 69 H CB 2.402 32.087 29.762 -0.128 0.000 1.600 69 H HN 0.323 nan 8.280 nan 0.000 0.520 70 P HA -0.095 nan 4.420 nan 0.000 0.225 70 P C 0.913 178.133 177.300 -0.133 0.000 1.148 70 P CA 0.956 63.964 63.100 -0.154 0.000 0.779 70 P CB 0.512 32.107 31.700 -0.176 0.000 0.780 71 E N -0.711 119.417 120.200 -0.120 0.000 2.333 71 E HA -0.073 4.277 4.350 0.000 0.000 0.198 71 E C 1.431 177.852 176.600 -0.299 0.000 1.007 71 E CA 0.691 56.989 56.400 -0.169 0.000 0.845 71 E CB -0.694 28.915 29.700 -0.151 0.000 0.766 71 E HN 0.286 nan 8.360 nan 0.000 0.507 72 L N 0.545 121.552 121.223 -0.359 0.000 2.611 72 L HA 0.127 4.467 4.340 0.000 0.000 0.229 72 L C 0.573 177.474 176.870 0.051 0.000 1.137 72 L CA -0.162 54.523 54.840 -0.259 0.000 0.901 72 L CB 0.091 41.965 42.059 -0.309 0.000 1.098 72 L HN -0.039 nan 8.230 nan 0.000 0.456 73 R N 0.746 121.257 120.500 0.019 0.000 2.694 73 R HA 0.067 4.407 4.340 0.000 0.000 0.268 73 R C 0.384 176.747 176.300 0.105 0.000 1.061 73 R CA -0.362 55.728 56.100 -0.017 0.000 1.133 73 R CB 0.610 30.767 30.300 -0.238 0.000 1.020 73 R HN -0.059 nan 8.270 nan 0.000 0.475 74 E N 1.713 121.731 120.200 -0.303 0.000 2.428 74 E HA -0.013 4.337 4.350 0.000 0.000 0.257 74 E C -0.242 176.335 176.600 -0.039 0.000 1.197 74 E CA -0.129 56.197 56.400 -0.123 0.000 0.974 74 E CB 0.458 29.992 29.700 -0.277 0.000 0.976 74 E HN 0.440 nan 8.360 nan 0.000 0.463 75 I N 2.189 122.358 120.570 -0.667 0.000 2.813 75 I HA -0.030 4.140 4.170 0.000 0.000 0.287 75 I C -0.121 175.559 176.117 -0.728 0.000 1.196 75 I CA -0.139 60.612 61.300 -0.914 0.000 1.421 75 I CB 0.374 37.488 38.000 -1.476 0.000 1.365 75 I HN 0.582 nan 8.210 nan 0.000 0.591 76 H N 7.261 125.785 119.070 -0.910 0.000 2.782 76 H HA 0.189 4.745 4.556 0.000 0.000 0.285 76 H C -0.166 174.740 175.328 -0.703 0.000 1.093 76 H CA -0.406 54.907 56.048 -1.223 0.000 1.410 76 H CB 0.456 29.091 29.762 -1.878 0.000 1.439 76 H HN 0.488 nan 8.280 nan 0.000 0.469 77 F N 3.377 123.195 119.950 -0.219 0.000 2.780 77 F HA 0.120 4.648 4.527 0.000 0.000 0.299 77 F C 2.091 177.649 175.800 -0.404 0.000 1.146 77 F CA 0.819 58.696 58.000 -0.206 0.000 1.428 77 F CB -0.390 38.599 39.000 -0.018 0.000 1.115 77 F HN 0.889 nan 8.300 nan 0.000 0.583 78 G N 1.128 109.519 108.800 -0.681 0.000 2.622 78 G HA2 -0.391 3.569 3.960 0.000 0.000 0.307 78 G HA3 -0.391 3.569 3.960 0.000 0.000 0.307 78 G C 1.428 176.228 174.900 -0.167 0.000 1.226 78 G CA 0.629 45.383 45.100 -0.577 0.000 0.997 78 G HN 0.553 nan 8.290 nan 0.000 0.551 79 A N -0.575 122.158 122.820 -0.144 0.000 2.125 79 A HA 0.325 4.645 4.320 0.000 0.000 0.219 79 A C 2.438 179.979 177.584 -0.072 0.000 1.156 79 A CA 1.954 53.946 52.037 -0.076 0.000 0.671 79 A CB -0.302 18.650 19.000 -0.080 0.000 0.794 79 A HN 0.849 nan 8.150 nan 0.000 0.459 80 L N -0.036 121.131 121.223 -0.094 0.000 2.599 80 L HA 0.039 4.379 4.340 0.000 0.000 0.230 80 L C 0.182 176.999 176.870 -0.089 0.000 1.141 80 L CA -0.229 54.537 54.840 -0.123 0.000 0.877 80 L CB -0.233 41.720 42.059 -0.177 0.000 1.009 80 L HN 0.273 nan 8.230 nan 0.000 0.447 81 E N 0.983 121.219 120.200 0.060 0.000 2.465 81 E HA 0.035 4.385 4.350 0.000 0.000 0.260 81 E C 1.154 177.743 176.600 -0.017 0.000 0.980 81 E CA 0.976 57.481 56.400 0.174 0.000 0.927 81 E CB 0.702 30.606 29.700 0.340 0.000 0.934 81 E HN 0.353 nan 8.360 nan 0.000 0.459 82 G N 2.210 110.821 108.800 -0.316 0.000 2.184 82 G HA2 -0.324 3.636 3.960 0.000 0.000 0.264 82 G HA3 -0.324 3.636 3.960 0.000 0.000 0.264 82 G C 0.492 174.995 174.900 -0.662 0.000 0.975 82 G CA 0.272 44.736 45.100 -1.060 0.000 0.642 82 G HN 0.797 nan 8.290 nan 0.000 0.536 83 A N 0.206 122.781 122.820 -0.408 0.000 2.425 83 A HA 0.671 4.991 4.320 0.000 0.000 0.249 83 A C 0.755 178.168 177.584 -0.285 0.000 1.084 83 A CA -0.166 51.693 52.037 -0.298 0.000 0.781 83 A CB 0.345 19.200 19.000 -0.241 0.000 1.019 83 A HN 0.855 nan 8.150 nan 0.000 0.490 84 L N 3.041 124.138 121.223 -0.211 0.000 2.410 84 L HA -0.031 4.309 4.340 0.000 0.000 0.273 84 L C 1.446 178.273 176.870 -0.070 0.000 1.152 84 L CA -0.232 54.529 54.840 -0.133 0.000 0.855 84 L CB 0.650 42.649 42.059 -0.100 0.000 1.129 84 L HN 1.045 nan 8.230 nan 0.000 0.463 85 W N 4.070 125.272 121.300 -0.164 0.000 2.363 85 W HA -0.207 4.453 4.660 0.000 0.000 0.296 85 W C 1.772 178.243 176.519 -0.080 0.000 1.212 85 W CA 1.911 59.178 57.345 -0.129 0.000 1.260 85 W CB 0.169 29.563 29.460 -0.110 0.000 1.131 85 W HN 0.876 nan 8.180 nan 0.000 0.530 86 E N 0.077 120.289 120.200 0.021 0.000 2.097 86 E HA -0.271 4.079 4.350 0.000 0.000 0.196 86 E C 1.833 178.343 176.600 -0.149 0.000 1.000 86 E CA 2.626 59.000 56.400 -0.044 0.000 0.804 86 E CB -0.382 29.331 29.700 0.022 0.000 0.740 86 E HN 0.210 nan 8.360 nan 0.000 0.454 87 T N -1.343 113.125 114.554 -0.143 0.000 3.122 87 T HA 0.228 4.578 4.350 0.000 0.000 0.250 87 T C 0.887 175.492 174.700 -0.159 0.000 1.067 87 T CA -0.392 61.629 62.100 -0.131 0.000 0.966 87 T CB -0.104 68.708 68.868 -0.092 0.000 1.002 87 T HN 0.010 nan 8.240 nan 0.000 0.542 88 L N 2.494 123.560 121.223 -0.262 0.000 2.499 88 L HA 0.171 4.511 4.340 0.000 0.000 0.273 88 L C 0.544 177.324 176.870 -0.149 0.000 1.195 88 L CA -0.194 54.507 54.840 -0.232 0.000 0.882 88 L CB 0.247 42.027 42.059 -0.464 0.000 1.133 88 L HN 0.332 nan 8.230 nan 0.000 0.483 89 D N 5.010 125.423 120.400 0.021 0.000 2.525 89 D HA -0.026 4.614 4.640 0.000 0.000 0.235 89 D C -1.519 174.730 176.300 -0.085 0.000 1.137 89 D CA -0.759 53.222 54.000 -0.032 0.000 0.868 89 D CB 1.101 41.870 40.800 -0.052 0.000 1.180 89 D HN 0.268 nan 8.370 nan 0.000 0.465 90 P HA -0.216 nan 4.420 nan 0.000 0.217 90 P C 0.966 178.216 177.300 -0.083 0.000 1.148 90 P CA 1.381 64.419 63.100 -0.104 0.000 0.834 90 P CB 0.024 31.676 31.700 -0.080 0.000 0.783 91 R N -2.006 118.420 120.500 -0.123 0.000 2.148 91 R HA -0.134 4.206 4.340 0.000 0.000 0.223 91 R C 1.687 177.961 176.300 -0.044 0.000 1.088 91 R CA 1.320 57.348 56.100 -0.120 0.000 0.985 91 R CB -1.100 29.069 30.300 -0.219 0.000 0.880 91 R HN 0.124 nan 8.270 nan 0.000 0.451 92 Y N 1.472 121.779 120.300 0.011 0.000 2.184 92 Y HA 0.043 4.593 4.550 -0.000 0.000 0.290 92 Y C 2.175 178.045 175.900 -0.050 0.000 1.129 92 Y CA 0.971 59.123 58.100 0.087 0.000 1.144 92 Y CB -0.208 38.308 38.460 0.094 0.000 0.995 92 Y HN -0.010 nan 8.280 nan 0.000 0.513 93 K N -0.072 120.303 120.400 -0.041 0.000 2.009 93 K HA -0.209 4.111 4.320 0.000 0.000 0.210 93 K C 2.013 178.644 176.600 0.052 0.000 1.049 93 K CA 1.566 57.736 56.287 -0.194 0.000 0.929 93 K CB -0.169 32.127 32.500 -0.340 0.000 0.714 93 K HN 0.216 nan 8.250 nan 0.000 0.440 94 E N 0.510 120.739 120.200 0.048 0.000 2.058 94 E HA -0.182 4.168 4.350 0.000 0.000 0.194 94 E C 2.000 178.672 176.600 0.119 0.000 0.997 94 E CA 1.301 57.750 56.400 0.082 0.000 0.801 94 E CB -0.174 29.556 29.700 0.049 0.000 0.746 94 E HN 0.309 nan 8.360 nan 0.000 0.450 95 A N 0.939 123.842 122.820 0.137 0.000 1.902 95 A HA -0.145 4.175 4.320 0.000 0.000 0.217 95 A C 2.398 180.062 177.584 0.132 0.000 1.181 95 A CA 1.133 53.275 52.037 0.174 0.000 0.623 95 A CB -0.657 18.525 19.000 0.303 0.000 0.818 95 A HN 0.210 nan 8.150 nan 0.000 0.443 96 L N -0.775 120.489 121.223 0.069 0.000 2.109 96 L HA -0.117 4.223 4.340 0.000 0.000 0.207 96 L C 2.511 179.522 176.870 0.234 0.000 1.086 96 L CA 0.729 55.596 54.840 0.045 0.000 0.760 96 L CB -0.445 41.643 42.059 0.049 0.000 0.910 96 L HN 0.381 nan 8.230 nan 0.000 0.437 97 L N -0.029 121.339 121.223 0.242 0.000 2.056 97 L HA -0.172 4.168 4.340 0.000 0.000 0.207 97 L C 2.746 179.742 176.870 0.210 0.000 1.078 97 L CA 1.306 56.281 54.840 0.224 0.000 0.749 97 L CB -0.485 41.694 42.059 0.200 0.000 0.901 97 L HN 0.373 nan 8.230 nan 0.000 0.433 98 R N -0.833 119.787 120.500 0.200 0.000 2.299 98 R HA -0.098 4.242 4.340 0.000 0.000 0.197 98 R C 0.387 176.871 176.300 0.306 0.000 0.971 98 R CA -0.037 56.182 56.100 0.198 0.000 1.030 98 R CB -0.328 30.061 30.300 0.149 0.000 0.932 98 R HN 0.082 nan 8.270 nan 0.000 0.477 99 F N 1.530 121.543 119.950 0.104 0.000 3.040 99 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 99 F C -0.600 175.286 175.800 0.144 0.000 0.948 99 F CA 1.506 59.579 58.000 0.122 0.000 1.022 99 F CB -1.077 37.997 39.000 0.125 0.000 1.023 99 F HN 0.529 nan 8.300 nan 0.000 0.742 100 Q N -0.037 119.844 119.800 0.135 0.000 2.479 100 Q HA 0.505 4.845 4.340 0.000 0.000 0.276 100 Q C 0.352 176.432 176.000 0.133 0.000 0.989 100 Q CA -0.223 55.649 55.803 0.116 0.000 0.864 100 Q CB 2.119 30.939 28.738 0.136 0.000 1.444 100 Q HN 1.093 nan 8.270 nan 0.000 0.388 101 G N 2.391 111.266 108.800 0.125 0.000 2.289 101 G HA2 -0.266 3.694 3.960 0.000 0.000 0.280 101 G HA3 -0.266 3.694 3.960 0.000 0.000 0.280 101 G C -1.129 173.910 174.900 0.231 0.000 1.089 101 G CA 0.485 45.668 45.100 0.139 0.000 0.939 101 G HN 0.442 nan 8.290 nan 0.000 0.499 102 F N 1.255 121.238 119.950 0.055 0.000 2.499 102 F HA 0.685 5.212 4.527 -0.000 0.000 0.333 102 F C -0.260 175.606 175.800 0.110 0.000 1.138 102 F CA -1.386 56.678 58.000 0.105 0.000 0.945 102 F CB 1.419 40.452 39.000 0.055 0.000 1.181 102 F HN 0.249 nan 8.300 nan 0.000 0.435 103 H N 7.333 126.097 119.070 -0.511 0.000 2.852 103 H HA 0.333 4.889 4.556 0.000 0.000 0.274 103 H C -2.699 172.326 175.328 -0.504 0.000 1.321 103 H CA -2.166 53.593 56.048 -0.481 0.000 1.582 103 H CB 1.268 30.906 29.762 -0.207 0.000 1.699 103 H HN 0.409 nan 8.280 nan 0.000 0.546 104 P HA 0.145 nan 4.420 nan 0.000 0.271 104 P C -2.808 174.305 177.300 -0.312 0.000 1.218 104 P CA -1.498 61.321 63.100 -0.469 0.000 0.780 104 P CB 0.881 32.254 31.700 -0.546 0.000 0.901 105 P HA 0.033 nan 4.420 nan 0.000 0.264 105 P C 1.107 178.276 177.300 -0.218 0.000 1.193 105 P CA 1.301 64.274 63.100 -0.212 0.000 0.763 105 P CB -0.180 31.442 31.700 -0.130 0.000 0.810 106 G N 1.964 110.640 108.800 -0.207 0.000 2.168 106 G HA2 -0.164 3.796 3.960 0.000 0.000 0.263 106 G HA3 -0.164 3.796 3.960 0.000 0.000 0.263 106 G C 0.570 175.269 174.900 -0.335 0.000 0.977 106 G CA 0.077 45.064 45.100 -0.188 0.000 0.659 106 G HN 0.892 nan 8.290 nan 0.000 0.533 107 G N -1.180 107.390 108.800 -0.385 0.000 3.107 107 G HA2 0.670 4.630 3.960 0.000 0.000 0.232 107 G HA3 0.670 4.630 3.960 0.000 0.000 0.232 107 G C -0.604 174.127 174.900 -0.282 0.000 1.339 107 G CA -0.436 44.296 45.100 -0.613 0.000 1.033 107 G HN 0.338 nan 8.290 nan 0.000 0.567 108 E N -0.055 119.935 120.200 -0.349 0.000 2.214 108 E HA 0.432 4.782 4.350 0.000 0.000 0.274 108 E C -0.014 176.370 176.600 -0.361 0.000 0.977 108 E CA -0.421 55.819 56.400 -0.267 0.000 0.827 108 E CB 1.683 31.248 29.700 -0.225 0.000 1.130 108 E HN 0.510 nan 8.360 nan 0.000 0.394 109 S N 1.873 117.192 115.700 -0.635 0.000 2.617 109 S HA 0.073 4.543 4.470 0.000 0.000 0.269 109 S C 0.869 175.354 174.600 -0.192 0.000 1.292 109 S CA -0.672 57.150 58.200 -0.631 0.000 1.010 109 S CB 0.990 63.694 63.200 -0.827 0.000 0.944 109 S HN 0.502 nan 8.310 nan 0.000 0.536 110 L N 2.445 123.639 121.223 -0.048 0.000 2.131 110 L HA -0.059 4.281 4.340 0.000 0.000 0.210 110 L C 2.668 179.572 176.870 0.058 0.000 1.092 110 L CA 2.358 57.211 54.840 0.022 0.000 0.759 110 L CB -1.359 40.665 42.059 -0.057 0.000 0.903 110 L HN 1.012 nan 8.230 nan 0.000 0.435 111 S N -1.064 114.642 115.700 0.010 0.000 2.368 111 S HA -0.098 4.372 4.470 0.000 0.000 0.224 111 S C 2.121 176.747 174.600 0.043 0.000 1.029 111 S CA 0.768 58.993 58.200 0.041 0.000 0.988 111 S CB -0.864 62.349 63.200 0.022 0.000 0.838 111 S HN 0.428 nan 8.310 nan 0.000 0.462 112 A N 1.177 123.994 122.820 -0.004 0.000 1.930 112 A HA 0.120 4.440 4.320 0.000 0.000 0.217 112 A C 1.930 179.560 177.584 0.075 0.000 1.175 112 A CA 1.275 53.320 52.037 0.013 0.000 0.627 112 A CB -1.026 17.945 19.000 -0.048 0.000 0.815 112 A HN 0.569 nan 8.150 nan 0.000 0.443 113 F N 0.915 120.823 119.950 -0.070 0.000 2.075 113 F HA -0.206 4.321 4.527 0.000 0.000 0.297 113 F C 2.386 178.156 175.800 -0.051 0.000 1.113 113 F CA 2.259 60.224 58.000 -0.059 0.000 1.218 113 F CB -0.659 38.283 39.000 -0.096 0.000 0.984 113 F HN 0.320 nan 8.300 nan 0.000 0.472 114 Q N -0.174 119.523 119.800 -0.172 0.000 2.124 114 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 114 Q C 2.299 178.244 176.000 -0.091 0.000 0.977 114 Q CA 1.565 57.215 55.803 -0.254 0.000 0.850 114 Q CB -0.449 28.398 28.738 0.181 0.000 0.901 114 Q HN 0.483 nan 8.270 nan 0.000 0.429 115 E N 1.306 121.532 120.200 0.044 0.000 2.058 115 E HA -0.249 4.101 4.350 0.000 0.000 0.194 115 E C 1.994 178.614 176.600 0.033 0.000 0.997 115 E CA 1.317 57.775 56.400 0.096 0.000 0.801 115 E CB -0.013 29.733 29.700 0.077 0.000 0.746 115 E HN 0.242 nan 8.360 nan 0.000 0.450 116 R N 0.138 120.615 120.500 -0.038 0.000 2.073 116 R HA -0.106 4.234 4.340 0.000 0.000 0.234 116 R C 2.412 178.640 176.300 -0.119 0.000 1.134 116 R CA 1.655 57.731 56.100 -0.040 0.000 0.952 116 R CB -0.329 29.969 30.300 -0.004 0.000 0.850 116 R HN 0.027 nan 8.270 nan 0.000 0.433 117 V N 0.664 120.364 119.914 -0.356 0.000 2.270 117 V HA -0.204 3.917 4.120 0.000 0.000 0.245 117 V C 2.116 178.009 176.094 -0.335 0.000 1.043 117 V CA 1.811 63.823 62.300 -0.480 0.000 1.014 117 V CB -0.616 30.656 31.823 -0.919 0.000 0.645 117 V HN 0.239 nan 8.190 nan 0.000 0.447 118 F N 0.495 120.402 119.950 -0.072 0.000 2.234 118 F HA -0.074 4.453 4.527 0.000 0.000 0.299 118 F C 2.524 178.332 175.800 0.014 0.000 1.087 118 F CA 1.630 59.629 58.000 -0.002 0.000 1.340 118 F CB -0.730 38.322 39.000 0.086 0.000 1.031 118 F HN 0.058 nan 8.300 nan 0.000 0.500 119 R N -0.133 120.465 120.500 0.162 0.000 2.096 119 R HA -0.219 4.121 4.340 0.000 0.000 0.235 119 R C 2.281 178.603 176.300 0.037 0.000 1.127 119 R CA 1.565 57.724 56.100 0.099 0.000 0.968 119 R CB -0.842 29.507 30.300 0.082 0.000 0.861 119 R HN 0.276 nan 8.270 nan 0.000 0.440 120 F N 1.310 121.192 119.950 -0.115 0.000 2.102 120 F HA -0.100 4.427 4.527 0.000 0.000 0.298 120 F C 1.757 177.412 175.800 -0.242 0.000 1.105 120 F CA 1.466 59.344 58.000 -0.203 0.000 1.239 120 F CB -0.190 38.662 39.000 -0.248 0.000 0.991 120 F HN -0.023 nan 8.300 nan 0.000 0.474 121 L N 0.012 121.117 121.223 -0.196 0.000 2.083 121 L HA -0.207 4.133 4.340 0.000 0.000 0.209 121 L C 2.296 179.007 176.870 -0.264 0.000 1.083 121 L CA 1.694 56.301 54.840 -0.389 0.000 0.752 121 L CB -0.845 40.868 42.059 -0.576 0.000 0.899 121 L HN 0.179 nan 8.230 nan 0.000 0.433 122 E N -0.048 120.125 120.200 -0.044 0.000 2.268 122 E HA -0.135 4.215 4.350 0.000 0.000 0.195 122 E C 2.055 178.613 176.600 -0.071 0.000 0.995 122 E CA 0.811 57.247 56.400 0.061 0.000 0.836 122 E CB -0.107 29.663 29.700 0.116 0.000 0.763 122 E HN 0.520 nan 8.360 nan 0.000 0.491 123 G N 0.224 108.892 108.800 -0.220 0.000 2.880 123 G HA2 0.023 3.983 3.960 0.000 0.000 0.209 123 G HA3 0.023 3.983 3.960 0.000 0.000 0.209 123 G C 0.480 175.175 174.900 -0.341 0.000 1.157 123 G CA -0.293 44.650 45.100 -0.261 0.000 0.779 123 G HN 0.031 nan 8.290 nan 0.000 0.539 124 L N 0.346 121.319 121.223 -0.418 0.000 2.455 124 L HA 0.228 4.568 4.340 0.000 0.000 0.272 124 L C 1.163 177.939 176.870 -0.157 0.000 1.174 124 L CA -0.104 54.510 54.840 -0.377 0.000 0.869 124 L CB 1.262 43.089 42.059 -0.386 0.000 1.130 124 L HN -0.027 nan 8.230 nan 0.000 0.474 125 K N 2.150 122.489 120.400 -0.100 0.000 2.373 125 K HA 0.454 4.774 4.320 0.000 0.000 0.202 125 K C -0.353 176.259 176.600 0.020 0.000 1.025 125 K CA -0.007 56.264 56.287 -0.026 0.000 1.115 125 K CB 0.892 33.382 32.500 -0.017 0.000 0.858 125 K HN 0.692 nan 8.250 nan 0.000 0.525 126 A N 0.173 123.016 122.820 0.039 0.000 2.586 126 A HA 0.504 4.824 4.320 0.000 0.000 0.291 126 A C -2.943 174.702 177.584 0.101 0.000 1.062 126 A CA -1.355 50.727 52.037 0.075 0.000 0.666 126 A CB 0.485 19.540 19.000 0.091 0.000 1.281 126 A HN -0.135 nan 8.150 nan 0.000 0.421 127 P HA 0.438 nan 4.420 nan 0.000 0.267 127 P C -0.249 177.155 177.300 0.173 0.000 1.201 127 P CA 0.805 63.989 63.100 0.140 0.000 0.775 127 P CB 0.799 32.584 31.700 0.141 0.000 0.854 128 A N 1.449 124.386 122.820 0.196 0.000 2.610 128 A HA 0.581 4.901 4.320 0.000 0.000 0.291 128 A C -1.514 176.173 177.584 0.172 0.000 1.086 128 A CA -0.497 51.670 52.037 0.216 0.000 0.677 128 A CB 0.983 20.214 19.000 0.385 0.000 1.278 128 A HN 0.258 nan 8.150 nan 0.000 0.414 129 V N 1.256 121.198 119.914 0.047 0.000 2.398 129 V HA 0.494 4.614 4.120 0.000 0.000 0.286 129 V C -0.627 175.354 176.094 -0.189 0.000 1.026 129 V CA -0.228 61.973 62.300 -0.165 0.000 0.868 129 V CB 1.119 32.625 31.823 -0.529 0.000 0.982 129 V HN 0.628 nan 8.190 nan 0.000 0.443 130 L N 5.459 126.553 121.223 -0.215 0.000 2.316 130 L HA 0.539 4.879 4.340 0.000 0.000 0.280 130 L C -0.930 175.754 176.870 -0.309 0.000 1.006 130 L CA -0.279 54.497 54.840 -0.107 0.000 0.836 130 L CB 1.124 43.197 42.059 0.023 0.000 1.221 130 L HN 0.446 nan 8.230 nan 0.000 0.418 131 F N 2.109 122.035 119.950 -0.040 0.000 2.413 131 F HA 0.431 4.958 4.527 0.000 0.000 0.359 131 F C 0.866 176.618 175.800 -0.079 0.000 1.122 131 F CA 0.262 58.218 58.000 -0.074 0.000 1.160 131 F CB 1.330 40.276 39.000 -0.089 0.000 1.146 131 F HN 0.464 nan 8.300 nan 0.000 0.514 132 T N 2.083 116.633 114.554 -0.006 0.000 2.589 132 T HA 0.431 4.781 4.350 0.000 0.000 0.261 132 T C -1.049 173.505 174.700 -0.243 0.000 0.936 132 T CA -0.489 61.568 62.100 -0.072 0.000 1.202 132 T CB 0.714 69.596 68.868 0.024 0.000 1.576 132 T HN 0.507 nan 8.240 nan 0.000 0.464 133 H N -1.190 117.967 119.070 0.145 0.000 2.834 133 H HA 0.399 4.955 4.556 0.000 0.000 0.369 133 H C 1.290 176.663 175.328 0.076 0.000 1.174 133 H CA -0.223 55.913 56.048 0.148 0.000 1.165 133 H CB 1.528 31.438 29.762 0.248 0.000 1.820 133 H HN 0.827 nan 8.280 nan 0.000 0.558 134 G N 0.442 109.333 108.800 0.151 0.000 2.513 134 G HA2 -0.303 3.657 3.960 0.000 0.000 0.219 134 G HA3 -0.303 3.657 3.960 0.000 0.000 0.219 134 G C 1.597 176.598 174.900 0.169 0.000 1.160 134 G CA 1.008 46.166 45.100 0.096 0.000 0.767 134 G HN 0.672 nan 8.290 nan 0.000 0.571 135 G N -0.036 108.914 108.800 0.250 0.000 2.422 135 G HA2 -0.068 3.892 3.960 0.000 0.000 0.218 135 G HA3 -0.068 3.892 3.960 0.000 0.000 0.218 135 G C 1.745 176.956 174.900 0.519 0.000 1.140 135 G CA 1.159 46.465 45.100 0.344 0.000 0.775 135 G HN 0.360 nan 8.290 nan 0.000 0.545 136 V N 0.463 120.642 119.914 0.441 0.000 2.379 136 V HA -0.126 3.994 4.120 0.000 0.000 0.245 136 V C 2.989 179.126 176.094 0.071 0.000 1.044 136 V CA 1.272 63.703 62.300 0.218 0.000 1.036 136 V CB -0.231 31.676 31.823 0.140 0.000 0.664 136 V HN 0.237 nan 8.190 nan 0.000 0.453 137 V N 0.175 120.135 119.914 0.076 0.000 2.343 137 V HA -0.280 3.840 4.120 0.000 0.000 0.247 137 V C 2.561 178.664 176.094 0.015 0.000 1.051 137 V CA 2.438 64.748 62.300 0.016 0.000 1.036 137 V CB -0.806 31.018 31.823 0.003 0.000 0.654 137 V HN 0.489 nan 8.190 nan 0.000 0.451 138 R N 0.173 120.696 120.500 0.038 0.000 2.081 138 R HA -0.156 4.184 4.340 0.000 0.000 0.235 138 R C 2.325 178.552 176.300 -0.121 0.000 1.131 138 R CA 1.620 57.690 56.100 -0.051 0.000 0.960 138 R CB -0.449 29.824 30.300 -0.043 0.000 0.856 138 R HN 0.487 nan 8.270 nan 0.000 0.436 139 A N 0.173 123.016 122.820 0.039 0.000 1.908 139 A HA -0.115 4.205 4.320 0.000 0.000 0.218 139 A C 2.234 179.929 177.584 0.184 0.000 1.181 139 A CA 1.649 53.755 52.037 0.114 0.000 0.627 139 A CB -0.487 18.586 19.000 0.121 0.000 0.818 139 A HN 0.238 nan 8.150 nan 0.000 0.445 140 V N -0.077 119.901 119.914 0.106 0.000 2.307 140 V HA -0.218 3.902 4.120 0.000 0.000 0.245 140 V C 2.551 178.783 176.094 0.231 0.000 1.045 140 V CA 1.779 64.223 62.300 0.239 0.000 1.024 140 V CB -0.730 31.122 31.823 0.049 0.000 0.651 140 V HN 0.561 nan 8.190 nan 0.000 0.449 141 L N -0.500 120.775 121.223 0.086 0.000 2.042 141 L HA -0.202 4.138 4.340 0.000 0.000 0.210 141 L C 2.816 179.703 176.870 0.028 0.000 1.076 141 L CA 1.762 56.626 54.840 0.040 0.000 0.749 141 L CB -0.564 41.484 42.059 -0.019 0.000 0.893 141 L HN 0.241 nan 8.230 nan 0.000 0.432 142 R N -0.302 120.189 120.500 -0.016 0.000 2.096 142 R HA -0.132 4.208 4.340 0.000 0.000 0.235 142 R C 2.362 178.690 176.300 0.046 0.000 1.127 142 R CA 1.242 57.319 56.100 -0.038 0.000 0.968 142 R CB -0.460 29.736 30.300 -0.174 0.000 0.861 142 R HN 0.358 nan 8.270 nan 0.000 0.440 143 A N 0.926 123.837 122.820 0.152 0.000 2.019 143 A HA -0.076 4.245 4.320 0.000 0.000 0.219 143 A C 1.897 179.495 177.584 0.023 0.000 1.164 143 A CA 1.038 53.147 52.037 0.121 0.000 0.644 143 A CB -0.243 18.929 19.000 0.287 0.000 0.805 143 A HN 0.195 nan 8.150 nan 0.000 0.449 144 L N -1.507 119.751 121.223 0.058 0.000 2.592 144 L HA 0.241 4.581 4.340 0.000 0.000 0.227 144 L C 1.507 178.365 176.870 -0.020 0.000 1.127 144 L CA 0.503 55.342 54.840 -0.002 0.000 0.884 144 L CB -0.087 42.000 42.059 0.046 0.000 1.065 144 L HN 0.568 nan 8.230 nan 0.000 0.457 145 G N 0.287 109.079 108.800 -0.014 0.000 2.141 145 G HA2 -0.210 3.750 3.960 0.000 0.000 0.231 145 G HA3 -0.210 3.750 3.960 0.000 0.000 0.231 145 G C 0.016 174.903 174.900 -0.021 0.000 0.984 145 G CA -0.157 44.930 45.100 -0.022 0.000 0.660 145 G HN 0.437 nan 8.290 nan 0.000 0.525 146 E N -0.567 119.621 120.200 -0.020 0.000 2.355 146 E HA 0.646 4.996 4.350 0.000 0.000 0.261 146 E C -1.451 175.123 176.600 -0.044 0.000 0.943 146 E CA -0.896 55.487 56.400 -0.028 0.000 0.806 146 E CB 1.892 31.578 29.700 -0.025 0.000 1.286 146 E HN 0.065 nan 8.360 nan 0.000 0.424 147 D N -0.366 120.004 120.400 -0.049 0.000 2.614 147 D HA 0.428 5.068 4.640 0.000 0.000 0.203 147 D C -1.526 174.738 176.300 -0.059 0.000 1.312 147 D CA -0.168 53.788 54.000 -0.073 0.000 0.889 147 D CB 1.304 42.054 40.800 -0.083 0.000 1.615 147 D HN 0.574 nan 8.370 nan 0.000 0.567 148 G N 1.477 110.239 108.800 -0.064 0.000 2.703 148 G HA2 0.422 4.382 3.960 0.000 0.000 0.294 148 G HA3 0.422 4.382 3.960 0.000 0.000 0.294 148 G C -1.641 173.227 174.900 -0.054 0.000 1.451 148 G CA -0.860 44.208 45.100 -0.054 0.000 0.869 148 G HN 0.368 nan 8.290 nan 0.000 0.516 149 L N 3.083 124.272 121.223 -0.056 0.000 2.404 149 L HA 0.423 4.763 4.340 0.000 0.000 0.277 149 L C 1.056 177.900 176.870 -0.044 0.000 1.184 149 L CA -0.672 54.137 54.840 -0.051 0.000 1.013 149 L CB -0.047 41.968 42.059 -0.074 0.000 1.318 149 L HN 0.660 nan 8.230 nan 0.000 0.435 150 V N 4.066 123.958 119.914 -0.037 0.000 2.953 150 V HA 0.184 4.304 4.120 0.000 0.000 0.304 150 V C -1.997 174.075 176.094 -0.037 0.000 1.138 150 V CA -1.214 61.066 62.300 -0.033 0.000 1.266 150 V CB -0.719 31.085 31.823 -0.030 0.000 0.923 150 V HN 0.647 nan 8.190 nan 0.000 0.505 151 P HA 0.290 nan 4.420 nan 0.000 0.269 151 P C -2.647 174.633 177.300 -0.033 0.000 1.209 151 P CA -1.082 62.004 63.100 -0.025 0.000 0.776 151 P CB -0.243 31.451 31.700 -0.010 0.000 0.876 152 P HA 0.068 nan 4.420 nan 0.000 0.268 152 P C 0.916 178.209 177.300 -0.011 0.000 1.205 152 P CA 1.151 64.218 63.100 -0.056 0.000 0.771 152 P CB 0.159 31.849 31.700 -0.017 0.000 0.858 153 G N 1.293 110.091 108.800 -0.004 0.000 2.179 153 G HA2 -0.224 3.736 3.960 0.000 0.000 0.260 153 G HA3 -0.224 3.736 3.960 0.000 0.000 0.260 153 G C 0.350 175.276 174.900 0.043 0.000 0.977 153 G CA 0.401 45.525 45.100 0.041 0.000 0.641 153 G HN 0.794 nan 8.290 nan 0.000 0.533 154 S N -0.686 115.027 115.700 0.021 0.000 2.745 154 S HA 0.973 5.443 4.470 0.000 0.000 0.292 154 S C 0.048 174.671 174.600 0.037 0.000 1.133 154 S CA 0.469 58.689 58.200 0.034 0.000 0.998 154 S CB 2.603 65.813 63.200 0.017 0.000 1.087 154 S HN 2.004 nan 8.310 nan 0.000 0.551 155 A N -0.097 122.762 122.820 0.066 0.000 2.566 155 A HA 0.819 5.139 4.320 0.000 0.000 0.292 155 A C -0.777 176.828 177.584 0.035 0.000 1.112 155 A CA -0.477 51.608 52.037 0.081 0.000 0.707 155 A CB 1.438 20.565 19.000 0.211 0.000 1.302 155 A HN 2.019 nan 8.150 nan 0.000 0.409 156 V N -1.948 117.938 119.914 -0.046 0.000 2.686 156 V HA 0.897 5.017 4.120 0.000 0.000 0.306 156 V C -0.127 175.734 176.094 -0.388 0.000 1.065 156 V CA -0.298 61.896 62.300 -0.177 0.000 0.894 156 V CB 0.957 32.711 31.823 -0.115 0.000 1.004 156 V HN 2.026 nan 8.190 nan 0.000 0.424 157 A N 4.471 126.864 122.820 -0.712 0.000 2.292 157 A HA 0.948 5.268 4.320 0.000 0.000 0.319 157 A C -0.091 177.200 177.584 -0.489 0.000 1.206 157 A CA -0.184 51.234 52.037 -1.031 0.000 0.835 157 A CB 1.367 19.262 19.000 -1.841 0.000 1.164 157 A HN 2.283 nan 8.150 nan 0.000 0.505 158 V N -0.179 119.546 119.914 -0.315 0.000 2.823 158 V HA 0.635 4.755 4.120 0.000 0.000 0.312 158 V C -0.716 175.366 176.094 -0.021 0.000 1.072 158 V CA -0.858 61.381 62.300 -0.101 0.000 0.937 158 V CB 2.018 33.868 31.823 0.045 0.000 1.013 158 V HN 0.743 nan 8.190 nan 0.000 0.430 159 D N 4.367 124.770 120.400 0.006 0.000 2.522 159 D HA 0.114 4.755 4.640 0.000 0.000 0.218 159 D C -0.159 176.196 176.300 0.092 0.000 1.149 159 D CA -0.415 53.610 54.000 0.041 0.000 0.981 159 D CB 0.175 40.972 40.800 -0.005 0.000 1.041 159 D HN 0.744 nan 8.370 nan 0.000 0.518 160 W N 5.210 126.485 121.300 -0.041 0.000 2.210 160 W HA 0.185 4.845 4.660 0.000 0.000 0.330 160 W C -2.105 174.398 176.519 -0.027 0.000 1.334 160 W CA -1.540 55.790 57.345 -0.026 0.000 1.227 160 W CB 1.261 30.715 29.460 -0.012 0.000 1.178 160 W HN 0.343 nan 8.180 nan 0.000 0.560 161 P HA 0.285 nan 4.420 nan 0.000 0.239 161 P C 0.157 177.071 177.300 -0.644 0.000 1.880 161 P CA -0.012 62.263 63.100 -1.376 0.000 1.088 161 P CB 0.368 30.962 31.700 -1.842 0.000 1.721 162 R N 0.815 121.127 120.500 -0.313 0.000 2.102 162 R HA 0.254 4.594 4.340 0.000 0.000 0.208 162 R C 0.840 177.061 176.300 -0.132 0.000 1.131 162 R CA 0.637 56.615 56.100 -0.203 0.000 1.054 162 R CB 0.355 30.574 30.300 -0.135 0.000 0.954 162 R HN 0.269 nan 8.270 nan 0.000 0.465 163 R N -1.064 119.390 120.500 -0.077 0.000 2.728 163 R HA 0.331 4.671 4.340 0.000 0.000 0.274 163 R C -1.256 175.027 176.300 -0.029 0.000 1.030 163 R CA -0.883 55.188 56.100 -0.049 0.000 0.876 163 R CB 1.063 31.331 30.300 -0.053 0.000 1.259 163 R HN -0.209 nan 8.270 nan 0.000 0.468 164 V N 2.386 122.278 119.914 -0.036 0.000 2.614 164 V HA 0.089 4.209 4.120 0.000 0.000 0.291 164 V C 1.254 177.298 176.094 -0.083 0.000 1.049 164 V CA -0.077 62.187 62.300 -0.060 0.000 1.038 164 V CB 1.062 32.850 31.823 -0.058 0.000 0.980 164 V HN 0.626 nan 8.190 nan 0.000 0.481 165 L N 4.828 125.971 121.223 -0.132 0.000 2.200 165 L HA 0.326 4.666 4.340 0.000 0.000 0.200 165 L C 0.393 177.187 176.870 -0.127 0.000 1.072 165 L CA 0.883 55.645 54.840 -0.129 0.000 0.787 165 L CB 0.484 42.440 42.059 -0.172 0.000 0.957 165 L HN 0.501 nan 8.230 nan 0.000 0.459 166 V N -0.613 119.189 119.914 -0.188 0.000 3.174 166 V HA 0.347 4.467 4.120 0.000 0.000 0.280 166 V C -1.548 174.450 176.094 -0.160 0.000 1.554 166 V CA -0.763 61.456 62.300 -0.134 0.000 1.016 166 V CB 2.452 34.225 31.823 -0.084 0.000 1.197 166 V HN 0.108 nan 8.190 nan 0.000 0.453 167 R N 3.371 123.825 120.500 -0.076 0.000 2.514 167 R HA 0.665 5.005 4.340 0.000 0.000 0.301 167 R C -1.380 174.926 176.300 0.011 0.000 0.962 167 R CA -0.799 55.271 56.100 -0.051 0.000 0.882 167 R CB 2.016 32.294 30.300 -0.035 0.000 1.143 167 R HN 0.491 nan 8.270 nan 0.000 0.452 168 L N 2.584 123.839 121.223 0.052 0.000 2.356 168 L HA 0.455 4.795 4.340 0.000 0.000 0.264 168 L C -0.955 175.959 176.870 0.072 0.000 1.029 168 L CA -0.157 54.746 54.840 0.105 0.000 0.897 168 L CB 1.204 43.396 42.059 0.222 0.000 1.256 168 L HN 0.739 nan 8.230 nan 0.000 0.444 169 A N 5.681 128.529 122.820 0.046 0.000 2.260 169 A HA 0.759 5.079 4.320 0.000 0.000 0.314 169 A C -0.648 176.958 177.584 0.036 0.000 1.257 169 A CA -0.484 51.573 52.037 0.033 0.000 0.871 169 A CB 0.436 19.447 19.000 0.017 0.000 1.166 169 A HN 0.689 nan 8.150 nan 0.000 0.522 170 L N 0.000 121.245 121.223 0.036 0.000 2.949 170 L HA 0.000 4.340 4.340 0.000 0.000 0.249 170 L CA 0.000 54.861 54.840 0.035 0.000 0.813 170 L CB 0.000 42.084 42.059 0.042 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502